----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:06:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.069543055962789 0.000000000000000 0.000000000000000 b -3.034771527981395 5.256378475827210 0.000000000000000 c 0.000000000000000 0.000000000000000 15.551011989999999 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 *3 Ba 0.33333333333333 0.66666666666667 0.12375685426498 137.327 4 Ba 0.66666666666667 0.33333333333333 0.62375685426498 137.327 5 Ba 0.66666666666667 0.33333333333333 0.87624314573502 137.327 6 Ba 0.33333333333333 0.66666666666667 0.37624314573502 137.327 *7 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 8 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 *9 Nb 0.33333333333333 0.66666666666667 0.84586089716257 92.906 10 Nb 0.66666666666667 0.33333333333333 0.34586089716257 92.906 11 Nb 0.66666666666667 0.33333333333333 0.15413910283743 92.906 12 Nb 0.33333333333333 0.66666666666667 0.65413910283743 92.906 *13 O 0.96022855873550 0.52719039993898 0.25000000000000 15.999 14 O 0.43303815879652 0.96022855873550 0.75000000000000 15.999 15 O 0.52719039993898 0.56696184120348 0.75000000000000 15.999 16 O 0.47280960006102 0.43303815879652 0.25000000000000 15.999 17 O 0.56696184120348 0.03977144126450 0.25000000000000 15.999 18 O 0.03977144126450 0.47280960006102 0.75000000000000 15.999 *19 O 0.35034315870526 0.11131330276369 0.09945484620909 15.999 20 O 0.23902985594157 0.35034315870526 0.59945484620909 15.999 21 O 0.11131330276369 0.76097014405843 0.59945484620909 15.999 22 O 0.88868669723631 0.23902985594157 0.09945484620909 15.999 23 O 0.76097014405843 0.64965684129474 0.09945484620909 15.999 24 O 0.64965684129474 0.88868669723631 0.59945484620909 15.999 25 O 0.64965684129474 0.88868669723631 0.90054515379091 15.999 26 O 0.76097014405843 0.64965684129474 0.40054515379091 15.999 27 O 0.88868669723631 0.23902985594157 0.40054515379091 15.999 28 O 0.11131330276369 0.76097014405843 0.90054515379091 15.999 29 O 0.23902985594157 0.35034315870526 0.90054515379091 15.999 30 O 0.35034315870526 0.11131330276369 0.40054515379091 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.069543055962789 0.000000000000000 0.000000000000000 b -3.034771527981395 5.256378475827210 0.000000000000000 c 0.000000000000000 0.000000000000000 15.551011989999999 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 2 *3 Ba 0.33333333333333 0.66666666666667 0.12375685426498 137.327 > 3 4 Ba 0.66666666666667 0.33333333333333 0.62375685426498 137.327 > 4 5 Ba 0.66666666666667 0.33333333333333 0.87624314573502 137.327 > 5 6 Ba 0.33333333333333 0.66666666666667 0.37624314573502 137.327 > 6 *7 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 7 8 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 8 *9 Nb 0.33333333333333 0.66666666666667 0.84586089716257 92.906 > 9 10 Nb 0.66666666666667 0.33333333333333 0.34586089716257 92.906 > 10 11 Nb 0.66666666666667 0.33333333333333 0.15413910283743 92.906 > 11 12 Nb 0.33333333333333 0.66666666666667 0.65413910283743 92.906 > 12 *13 O 0.96022855873550 0.52719039993898 0.25000000000000 15.999 > 13 14 O 0.43303815879652 0.96022855873550 0.75000000000000 15.999 > 14 15 O 0.52719039993898 0.56696184120348 0.75000000000000 15.999 > 15 16 O 0.47280960006102 0.43303815879652 0.25000000000000 15.999 > 16 17 O 0.56696184120348 0.03977144126450 0.25000000000000 15.999 > 17 18 O 0.03977144126450 0.47280960006102 0.75000000000000 15.999 > 18 *19 O 0.35034315870526 0.11131330276369 0.09945484620909 15.999 > 19 20 O 0.23902985594157 0.35034315870526 0.59945484620909 15.999 > 20 21 O 0.11131330276369 0.76097014405843 0.59945484620909 15.999 > 21 22 O 0.88868669723631 0.23902985594157 0.09945484620909 15.999 > 22 23 O 0.76097014405843 0.64965684129474 0.09945484620909 15.999 > 23 24 O 0.64965684129474 0.88868669723631 0.59945484620909 15.999 > 24 25 O 0.64965684129474 0.88868669723631 0.90054515379091 15.999 > 25 26 O 0.76097014405843 0.64965684129474 0.40054515379091 15.999 > 26 27 O 0.88868669723631 0.23902985594157 0.40054515379091 15.999 > 27 28 O 0.11131330276369 0.76097014405843 0.90054515379091 15.999 > 28 29 O 0.23902985594157 0.35034315870526 0.90054515379091 15.999 > 29 30 O 0.35034315870526 0.11131330276369 0.40054515379091 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.139086111925579 0.000000000000000 0.000000000000000 b -6.069543055962790 10.512756951654421 0.000000000000000 c 0.000000000000000 0.000000000000000 15.551011989999999 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 2 6 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 2 7 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 2 8 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 2 *9 Ba 0.16666666666667 0.33333333333333 0.12375685426498 137.327 > 3 10 Ba 0.66666666666667 0.33333333333333 0.12375685426498 137.327 > 3 11 Ba 0.16666666666667 0.83333333333333 0.12375685426498 137.327 > 3 12 Ba 0.66666666666667 0.83333333333333 0.12375685426498 137.327 > 3 13 Ba 0.33333333333333 0.16666666666667 0.62375685426498 137.327 > 4 14 Ba 0.83333333333333 0.16666666666667 0.62375685426498 137.327 > 4 15 Ba 0.33333333333333 0.66666666666667 0.62375685426498 137.327 > 4 16 Ba 0.83333333333333 0.66666666666667 0.62375685426498 137.327 > 4 17 Ba 0.33333333333333 0.16666666666667 0.87624314573502 137.327 > 5 18 Ba 0.83333333333333 0.16666666666667 0.87624314573502 137.327 > 5 19 Ba 0.33333333333333 0.66666666666667 0.87624314573502 137.327 > 5 20 Ba 0.83333333333333 0.66666666666667 0.87624314573502 137.327 > 5 21 Ba 0.16666666666667 0.33333333333333 0.37624314573502 137.327 > 6 22 Ba 0.66666666666667 0.33333333333333 0.37624314573502 137.327 > 6 23 Ba 0.16666666666667 0.83333333333333 0.37624314573502 137.327 > 6 24 Ba 0.66666666666667 0.83333333333333 0.37624314573502 137.327 > 6 *25 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 7 26 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 7 27 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 7 28 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 7 29 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 8 30 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 8 31 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 8 32 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 8 *33 Nb 0.16666666666667 0.33333333333333 0.84586089716257 92.906 > 9 34 Nb 0.66666666666667 0.33333333333333 0.84586089716257 92.906 > 9 35 Nb 0.16666666666667 0.83333333333333 0.84586089716257 92.906 > 9 36 Nb 0.66666666666667 0.83333333333333 0.84586089716257 92.906 > 9 37 Nb 0.33333333333333 0.16666666666667 0.34586089716257 92.906 > 10 38 Nb 0.83333333333333 0.16666666666667 0.34586089716257 92.906 > 10 39 Nb 0.33333333333333 0.66666666666667 0.34586089716257 92.906 > 10 40 Nb 0.83333333333333 0.66666666666667 0.34586089716257 92.906 > 10 41 Nb 0.33333333333333 0.16666666666667 0.15413910283743 92.906 > 11 42 Nb 0.83333333333333 0.16666666666667 0.15413910283743 92.906 > 11 43 Nb 0.33333333333333 0.66666666666667 0.15413910283743 92.906 > 11 44 Nb 0.83333333333333 0.66666666666667 0.15413910283743 92.906 > 11 45 Nb 0.16666666666667 0.33333333333333 0.65413910283743 92.906 > 12 46 Nb 0.66666666666667 0.33333333333333 0.65413910283743 92.906 > 12 47 Nb 0.16666666666667 0.83333333333333 0.65413910283743 92.906 > 12 48 Nb 0.66666666666667 0.83333333333333 0.65413910283743 92.906 > 12 *49 O 0.48011427936775 0.26359519996949 0.25000000000000 15.999 > 13 50 O 0.98011427936775 0.26359519996949 0.25000000000000 15.999 > 13 51 O 0.48011427936775 0.76359519996949 0.25000000000000 15.999 > 13 52 O 0.98011427936775 0.76359519996949 0.25000000000000 15.999 > 13 53 O 0.21651907939826 0.48011427936775 0.75000000000000 15.999 > 14 54 O 0.71651907939826 0.48011427936775 0.75000000000000 15.999 > 14 55 O 0.21651907939826 0.98011427936775 0.75000000000000 15.999 > 14 56 O 0.71651907939826 0.98011427936775 0.75000000000000 15.999 > 14 57 O 0.26359519996949 0.28348092060174 0.75000000000000 15.999 > 15 58 O 0.76359519996949 0.28348092060174 0.75000000000000 15.999 > 15 59 O 0.26359519996949 0.78348092060174 0.75000000000000 15.999 > 15 60 O 0.76359519996949 0.78348092060174 0.75000000000000 15.999 > 15 61 O 0.23640480003051 0.21651907939826 0.25000000000000 15.999 > 16 62 O 0.73640480003051 0.21651907939826 0.25000000000000 15.999 > 16 63 O 0.23640480003051 0.71651907939826 0.25000000000000 15.999 > 16 64 O 0.73640480003051 0.71651907939826 0.25000000000000 15.999 > 16 65 O 0.28348092060174 0.01988572063225 0.25000000000000 15.999 > 17 66 O 0.78348092060174 0.01988572063225 0.25000000000000 15.999 > 17 67 O 0.28348092060174 0.51988572063225 0.25000000000000 15.999 > 17 68 O 0.78348092060174 0.51988572063225 0.25000000000000 15.999 > 17 69 O 0.01988572063225 0.23640480003051 0.75000000000000 15.999 > 18 70 O 0.51988572063225 0.23640480003051 0.75000000000000 15.999 > 18 71 O 0.01988572063225 0.73640480003051 0.75000000000000 15.999 > 18 72 O 0.51988572063225 0.73640480003051 0.75000000000000 15.999 > 18 *73 O 0.17517157935263 0.05565665138184 0.09945484620909 15.999 > 19 74 O 0.67517157935263 0.05565665138184 0.09945484620909 15.999 > 19 75 O 0.17517157935263 0.55565665138184 0.09945484620909 15.999 > 19 76 O 0.67517157935263 0.55565665138184 0.09945484620909 15.999 > 19 77 O 0.11951492797079 0.17517157935263 0.59945484620909 15.999 > 20 78 O 0.61951492797079 0.17517157935263 0.59945484620909 15.999 > 20 79 O 0.11951492797079 0.67517157935263 0.59945484620909 15.999 > 20 80 O 0.61951492797079 0.67517157935263 0.59945484620909 15.999 > 20 81 O 0.05565665138184 0.38048507202921 0.59945484620909 15.999 > 21 82 O 0.55565665138184 0.38048507202921 0.59945484620909 15.999 > 21 83 O 0.05565665138184 0.88048507202921 0.59945484620909 15.999 > 21 84 O 0.55565665138184 0.88048507202921 0.59945484620909 15.999 > 21 85 O 0.44434334861816 0.11951492797079 0.09945484620909 15.999 > 22 86 O 0.94434334861816 0.11951492797079 0.09945484620909 15.999 > 22 87 O 0.44434334861816 0.61951492797079 0.09945484620909 15.999 > 22 88 O 0.94434334861816 0.61951492797079 0.09945484620909 15.999 > 22 89 O 0.38048507202921 0.32482842064737 0.09945484620909 15.999 > 23 90 O 0.88048507202921 0.32482842064737 0.09945484620909 15.999 > 23 91 O 0.38048507202921 0.82482842064737 0.09945484620909 15.999 > 23 92 O 0.88048507202921 0.82482842064737 0.09945484620909 15.999 > 23 93 O 0.32482842064737 0.44434334861816 0.59945484620909 15.999 > 24 94 O 0.82482842064737 0.44434334861816 0.59945484620909 15.999 > 24 95 O 0.32482842064737 0.94434334861816 0.59945484620909 15.999 > 24 96 O 0.82482842064737 0.94434334861816 0.59945484620909 15.999 > 24 97 O 0.32482842064737 0.44434334861816 0.90054515379091 15.999 > 25 98 O 0.82482842064737 0.44434334861816 0.90054515379091 15.999 > 25 99 O 0.32482842064737 0.94434334861816 0.90054515379091 15.999 > 25 100 O 0.82482842064737 0.94434334861816 0.90054515379091 15.999 > 25 101 O 0.38048507202921 0.32482842064737 0.40054515379091 15.999 > 26 102 O 0.88048507202921 0.32482842064737 0.40054515379091 15.999 > 26 103 O 0.38048507202921 0.82482842064737 0.40054515379091 15.999 > 26 104 O 0.88048507202921 0.82482842064737 0.40054515379091 15.999 > 26 105 O 0.44434334861816 0.11951492797079 0.40054515379091 15.999 > 27 106 O 0.94434334861816 0.11951492797079 0.40054515379091 15.999 > 27 107 O 0.44434334861816 0.61951492797079 0.40054515379091 15.999 > 27 108 O 0.94434334861816 0.61951492797079 0.40054515379091 15.999 > 27 109 O 0.05565665138184 0.38048507202921 0.90054515379091 15.999 > 28 110 O 0.55565665138184 0.38048507202921 0.90054515379091 15.999 > 28 111 O 0.05565665138184 0.88048507202921 0.90054515379091 15.999 > 28 112 O 0.55565665138184 0.88048507202921 0.90054515379091 15.999 > 28 113 O 0.11951492797079 0.17517157935263 0.90054515379091 15.999 > 29 114 O 0.61951492797079 0.17517157935263 0.90054515379091 15.999 > 29 115 O 0.11951492797079 0.67517157935263 0.90054515379091 15.999 > 29 116 O 0.61951492797079 0.67517157935263 0.90054515379091 15.999 > 29 117 O 0.17517157935263 0.05565665138184 0.40054515379091 15.999 > 30 118 O 0.67517157935263 0.05565665138184 0.40054515379091 15.999 > 30 119 O 0.17517157935263 0.55565665138184 0.40054515379091 15.999 > 30 120 O 0.67517157935263 0.55565665138184 0.40054515379091 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3586656 0.0000026 0.0000000 -0.0000026 4.3586656 0.0000000 0.0000000 0.0000000 3.8935423 -------------------------- Born effective charges -------------------------- 1 Ba 3.0661727 -0.0204771 0.0000000 0.0204771 3.0661727 0.0000000 0.0000000 0.0000000 1.7375019 2 Ba 3.0661727 -0.0204771 0.0000000 0.0204771 3.0661727 0.0000000 0.0000000 0.0000000 1.7375019 3 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 4 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 5 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 6 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 7 Sr 2.9130912 -0.2380080 0.0000000 0.2380080 2.9130912 0.0000000 0.0000000 0.0000000 3.8053573 8 Sr 2.9130912 -0.2380080 0.0000000 0.2380080 2.9130912 0.0000000 0.0000000 0.0000000 3.8053573 9 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 10 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 11 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 12 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 13 O -2.5449085 -0.7240609 0.0000000 -0.7315381 -2.3209928 0.0000000 0.0000000 0.0000000 -2.3736279 14 O -1.7466789 0.2706801 0.0000000 0.2632028 -3.1192224 0.0000000 0.0000000 0.0000000 -2.3736279 15 O -3.0072646 0.4645967 0.0000000 0.4571195 -1.8586367 0.0000000 0.0000000 0.0000000 -2.3736279 16 O -3.0072646 0.4645967 0.0000000 0.4571195 -1.8586367 0.0000000 0.0000000 0.0000000 -2.3736279 17 O -1.7466789 0.2706801 0.0000000 0.2632028 -3.1192224 0.0000000 0.0000000 0.0000000 -2.3736279 18 O -2.5449085 -0.7240609 0.0000000 -0.7315381 -2.3209928 0.0000000 0.0000000 0.0000000 -2.3736279 19 O -2.5258350 -0.8448029 -0.7400481 -0.8950269 -2.5320818 -0.5945209 -0.8778992 -0.6601689 -2.0044842 20 O -1.7771517 0.4627744 0.1448462 0.4125504 -3.2807652 -0.9381609 0.1327734 -1.0903674 -2.0044842 21 O -3.2838885 0.4573645 -0.8848943 0.4071405 -1.7740283 0.3436400 -1.0106726 0.4301986 -2.0044842 22 O -3.2838885 0.4573645 0.8848943 0.4071405 -1.7740283 -0.3436400 1.0106726 -0.4301986 -2.0044842 23 O -1.7771517 0.4627744 -0.1448462 0.4125504 -3.2807652 0.9381609 -0.1327734 1.0903674 -2.0044842 24 O -2.5258350 -0.8448029 0.7400481 -0.8950269 -2.5320818 0.5945209 0.8778992 0.6601689 -2.0044842 25 O -2.5258350 -0.8448029 -0.7400481 -0.8950269 -2.5320818 -0.5945209 -0.8778992 -0.6601689 -2.0044842 26 O -1.7771517 0.4627744 0.1448462 0.4125504 -3.2807652 -0.9381609 0.1327734 -1.0903674 -2.0044842 27 O -3.2838885 0.4573645 -0.8848943 0.4071405 -1.7740283 0.3436400 -1.0106726 0.4301986 -2.0044842 28 O -3.2838885 0.4573645 0.8848943 0.4071405 -1.7740283 -0.3436400 1.0106726 -0.4301986 -2.0044842 29 O -1.7771517 0.4627744 -0.1448462 0.4125504 -3.2807652 0.9381609 -0.1327734 1.0903674 -2.0044842 30 O -2.5258350 -0.8448029 0.7400481 -0.8950269 -2.5320818 0.5945209 0.8778992 0.6601689 -2.0044842 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1428 Number of blocks in projector: 676 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 694 Use submatrix version of eigh solver. (1) Block: 500 / 694 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 694 / 694 (1) 187 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 536 Use submatrix version of eigh solver. (1) Block: 536 / 536 (2) Block: 250 / 536 (2) 246 eigenvectors found. (2) Block: 536 / 536 (2) 282 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 532 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 198 Use standard eigh solver. Tree of FC basis block matrices: - (1428, 1403), data: False |-- (198, 192), data: True |-- (536, 532), data: False |-- (536, 532), data: False |-- (536, 4), data: (536, 8) @ (8, 4) |-- (286, 282), data: True |-- (250, 246), data: True |-- (694, 679), data: False |-- (694, 7), data: (694, 22) @ (22, 7) |-- (194, 187), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 2.141 Solver_block: 200 / 320 - Time: 2.167 Solver_block: 300 / 320 - Time: 2.158 Solver_block: 320 / 320 - Time: 0.495 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.028 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1428 Number of blocks in projector: 676 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 694 Use submatrix version of eigh solver. (1) Block: 500 / 694 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 694 / 694 (1) 187 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 536 Use submatrix version of eigh solver. (1) Block: 536 / 536 (2) Block: 250 / 536 (2) 246 eigenvectors found. (2) Block: 536 / 536 (2) 282 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 532 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 198 Use standard eigh solver. Tree of FC basis block matrices: - (1428, 1403), data: False |-- (198, 192), data: True |-- (536, 532), data: False |-- (536, 532), data: False |-- (536, 4), data: (536, 8) @ (8, 4) |-- (286, 282), data: True |-- (250, 246), data: True |-- (694, 679), data: False |-- (694, 7), data: (694, 22) @ (22, 7) |-- (194, 187), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:06:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:06:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.069543055962789 0.000000000000000 0.000000000000000 b -3.034771527981395 5.256378475827210 0.000000000000000 c 0.000000000000000 0.000000000000000 15.551011989999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 3 Ba 0.33333333333333 0.66666666666667 0.12375685426498 137.327 4 Ba 0.66666666666667 0.33333333333333 0.62375685426498 137.327 5 Ba 0.66666666666667 0.33333333333333 0.87624314573502 137.327 6 Ba 0.33333333333333 0.66666666666667 0.37624314573502 137.327 7 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 8 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 9 Nb 0.33333333333333 0.66666666666667 0.84586089716257 92.906 10 Nb 0.66666666666667 0.33333333333333 0.34586089716257 92.906 11 Nb 0.66666666666667 0.33333333333333 0.15413910283743 92.906 12 Nb 0.33333333333333 0.66666666666667 0.65413910283743 92.906 13 O 0.96022855873550 0.52719039993898 0.25000000000000 15.999 14 O 0.43303815879652 0.96022855873550 0.75000000000000 15.999 15 O 0.52719039993898 0.56696184120348 0.75000000000000 15.999 16 O 0.47280960006102 0.43303815879652 0.25000000000000 15.999 17 O 0.56696184120348 0.03977144126450 0.25000000000000 15.999 18 O 0.03977144126450 0.47280960006102 0.75000000000000 15.999 19 O 0.35034315870526 0.11131330276369 0.09945484620909 15.999 20 O 0.23902985594157 0.35034315870526 0.59945484620909 15.999 21 O 0.11131330276369 0.76097014405843 0.59945484620909 15.999 22 O 0.88868669723631 0.23902985594157 0.09945484620909 15.999 23 O 0.76097014405843 0.64965684129474 0.09945484620909 15.999 24 O 0.64965684129474 0.88868669723631 0.59945484620909 15.999 25 O 0.64965684129474 0.88868669723631 0.90054515379091 15.999 26 O 0.76097014405843 0.64965684129474 0.40054515379091 15.999 27 O 0.88868669723631 0.23902985594157 0.40054515379091 15.999 28 O 0.11131330276369 0.76097014405843 0.90054515379091 15.999 29 O 0.23902985594157 0.35034315870526 0.90054515379091 15.999 30 O 0.35034315870526 0.11131330276369 0.40054515379091 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.139086111925579 0.000000000000000 0.000000000000000 b -6.069543055962790 10.512756951654421 0.000000000000000 c 0.000000000000000 0.000000000000000 15.551011989999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 5 7 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 5 8 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 5 9 Ba 0.16666666666667 0.33333333333333 0.12375685426498 137.327 > 9 10 Ba 0.66666666666667 0.33333333333333 0.12375685426498 137.327 > 9 11 Ba 0.16666666666667 0.83333333333333 0.12375685426498 137.327 > 9 12 Ba 0.66666666666667 0.83333333333333 0.12375685426498 137.327 > 9 13 Ba 0.33333333333333 0.16666666666667 0.62375685426498 137.327 > 13 14 Ba 0.83333333333333 0.16666666666667 0.62375685426498 137.327 > 13 15 Ba 0.33333333333333 0.66666666666667 0.62375685426498 137.327 > 13 16 Ba 0.83333333333333 0.66666666666667 0.62375685426498 137.327 > 13 17 Ba 0.33333333333333 0.16666666666667 0.87624314573502 137.327 > 17 18 Ba 0.83333333333333 0.16666666666667 0.87624314573502 137.327 > 17 19 Ba 0.33333333333333 0.66666666666667 0.87624314573502 137.327 > 17 20 Ba 0.83333333333333 0.66666666666667 0.87624314573502 137.327 > 17 21 Ba 0.16666666666667 0.33333333333333 0.37624314573502 137.327 > 21 22 Ba 0.66666666666667 0.33333333333333 0.37624314573502 137.327 > 21 23 Ba 0.16666666666667 0.83333333333333 0.37624314573502 137.327 > 21 24 Ba 0.66666666666667 0.83333333333333 0.37624314573502 137.327 > 21 25 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 25 26 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 25 27 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 25 28 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 25 29 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 29 30 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 29 31 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 29 32 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 29 33 Nb 0.16666666666667 0.33333333333333 0.84586089716257 92.906 > 33 34 Nb 0.66666666666667 0.33333333333333 0.84586089716257 92.906 > 33 35 Nb 0.16666666666667 0.83333333333333 0.84586089716257 92.906 > 33 36 Nb 0.66666666666667 0.83333333333333 0.84586089716257 92.906 > 33 37 Nb 0.33333333333333 0.16666666666667 0.34586089716257 92.906 > 37 38 Nb 0.83333333333333 0.16666666666667 0.34586089716257 92.906 > 37 39 Nb 0.33333333333333 0.66666666666667 0.34586089716257 92.906 > 37 40 Nb 0.83333333333333 0.66666666666667 0.34586089716257 92.906 > 37 41 Nb 0.33333333333333 0.16666666666667 0.15413910283743 92.906 > 41 42 Nb 0.83333333333333 0.16666666666667 0.15413910283743 92.906 > 41 43 Nb 0.33333333333333 0.66666666666667 0.15413910283743 92.906 > 41 44 Nb 0.83333333333333 0.66666666666667 0.15413910283743 92.906 > 41 45 Nb 0.16666666666667 0.33333333333333 0.65413910283743 92.906 > 45 46 Nb 0.66666666666667 0.33333333333333 0.65413910283743 92.906 > 45 47 Nb 0.16666666666667 0.83333333333333 0.65413910283743 92.906 > 45 48 Nb 0.66666666666667 0.83333333333333 0.65413910283743 92.906 > 45 49 O 0.48011427936775 0.26359519996949 0.25000000000000 15.999 > 49 50 O 0.98011427936775 0.26359519996949 0.25000000000000 15.999 > 49 51 O 0.48011427936775 0.76359519996949 0.25000000000000 15.999 > 49 52 O 0.98011427936775 0.76359519996949 0.25000000000000 15.999 > 49 53 O 0.21651907939826 0.48011427936775 0.75000000000000 15.999 > 53 54 O 0.71651907939826 0.48011427936775 0.75000000000000 15.999 > 53 55 O 0.21651907939826 0.98011427936775 0.75000000000000 15.999 > 53 56 O 0.71651907939826 0.98011427936775 0.75000000000000 15.999 > 53 57 O 0.26359519996949 0.28348092060174 0.75000000000000 15.999 > 57 58 O 0.76359519996949 0.28348092060174 0.75000000000000 15.999 > 57 59 O 0.26359519996949 0.78348092060174 0.75000000000000 15.999 > 57 60 O 0.76359519996949 0.78348092060174 0.75000000000000 15.999 > 57 61 O 0.23640480003051 0.21651907939826 0.25000000000000 15.999 > 61 62 O 0.73640480003051 0.21651907939826 0.25000000000000 15.999 > 61 63 O 0.23640480003051 0.71651907939826 0.25000000000000 15.999 > 61 64 O 0.73640480003051 0.71651907939826 0.25000000000000 15.999 > 61 65 O 0.28348092060174 0.01988572063225 0.25000000000000 15.999 > 65 66 O 0.78348092060174 0.01988572063225 0.25000000000000 15.999 > 65 67 O 0.28348092060174 0.51988572063225 0.25000000000000 15.999 > 65 68 O 0.78348092060174 0.51988572063225 0.25000000000000 15.999 > 65 69 O 0.01988572063225 0.23640480003051 0.75000000000000 15.999 > 69 70 O 0.51988572063225 0.23640480003051 0.75000000000000 15.999 > 69 71 O 0.01988572063225 0.73640480003051 0.75000000000000 15.999 > 69 72 O 0.51988572063225 0.73640480003051 0.75000000000000 15.999 > 69 73 O 0.17517157935263 0.05565665138184 0.09945484620909 15.999 > 73 74 O 0.67517157935263 0.05565665138184 0.09945484620909 15.999 > 73 75 O 0.17517157935263 0.55565665138184 0.09945484620909 15.999 > 73 76 O 0.67517157935263 0.55565665138184 0.09945484620909 15.999 > 73 77 O 0.11951492797079 0.17517157935263 0.59945484620909 15.999 > 77 78 O 0.61951492797079 0.17517157935263 0.59945484620909 15.999 > 77 79 O 0.11951492797079 0.67517157935263 0.59945484620909 15.999 > 77 80 O 0.61951492797079 0.67517157935263 0.59945484620909 15.999 > 77 81 O 0.05565665138184 0.38048507202921 0.59945484620909 15.999 > 81 82 O 0.55565665138184 0.38048507202921 0.59945484620909 15.999 > 81 83 O 0.05565665138184 0.88048507202921 0.59945484620909 15.999 > 81 84 O 0.55565665138184 0.88048507202921 0.59945484620909 15.999 > 81 85 O 0.44434334861816 0.11951492797079 0.09945484620909 15.999 > 85 86 O 0.94434334861816 0.11951492797079 0.09945484620909 15.999 > 85 87 O 0.44434334861816 0.61951492797079 0.09945484620909 15.999 > 85 88 O 0.94434334861816 0.61951492797079 0.09945484620909 15.999 > 85 89 O 0.38048507202921 0.32482842064737 0.09945484620909 15.999 > 89 90 O 0.88048507202921 0.32482842064737 0.09945484620909 15.999 > 89 91 O 0.38048507202921 0.82482842064737 0.09945484620909 15.999 > 89 92 O 0.88048507202921 0.82482842064737 0.09945484620909 15.999 > 89 93 O 0.32482842064737 0.44434334861816 0.59945484620909 15.999 > 93 94 O 0.82482842064737 0.44434334861816 0.59945484620909 15.999 > 93 95 O 0.32482842064737 0.94434334861816 0.59945484620909 15.999 > 93 96 O 0.82482842064737 0.94434334861816 0.59945484620909 15.999 > 93 97 O 0.32482842064737 0.44434334861816 0.90054515379091 15.999 > 97 98 O 0.82482842064737 0.44434334861816 0.90054515379091 15.999 > 97 99 O 0.32482842064737 0.94434334861816 0.90054515379091 15.999 > 97 100 O 0.82482842064737 0.94434334861816 0.90054515379091 15.999 > 97 101 O 0.38048507202921 0.32482842064737 0.40054515379091 15.999 > 101 102 O 0.88048507202921 0.32482842064737 0.40054515379091 15.999 > 101 103 O 0.38048507202921 0.82482842064737 0.40054515379091 15.999 > 101 104 O 0.88048507202921 0.82482842064737 0.40054515379091 15.999 > 101 105 O 0.44434334861816 0.11951492797079 0.40054515379091 15.999 > 105 106 O 0.94434334861816 0.11951492797079 0.40054515379091 15.999 > 105 107 O 0.44434334861816 0.61951492797079 0.40054515379091 15.999 > 105 108 O 0.94434334861816 0.61951492797079 0.40054515379091 15.999 > 105 109 O 0.05565665138184 0.38048507202921 0.90054515379091 15.999 > 109 110 O 0.55565665138184 0.38048507202921 0.90054515379091 15.999 > 109 111 O 0.05565665138184 0.88048507202921 0.90054515379091 15.999 > 109 112 O 0.55565665138184 0.88048507202921 0.90054515379091 15.999 > 109 113 O 0.11951492797079 0.17517157935263 0.90054515379091 15.999 > 113 114 O 0.61951492797079 0.17517157935263 0.90054515379091 15.999 > 113 115 O 0.11951492797079 0.67517157935263 0.90054515379091 15.999 > 113 116 O 0.61951492797079 0.67517157935263 0.90054515379091 15.999 > 113 117 O 0.17517157935263 0.05565665138184 0.40054515379091 15.999 > 117 118 O 0.67517157935263 0.05565665138184 0.40054515379091 15.999 > 117 119 O 0.17517157935263 0.55565665138184 0.40054515379091 15.999 > 117 120 O 0.67517157935263 0.55565665138184 0.40054515379091 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3586656 0.0000026 0.0000000 -0.0000026 4.3586656 0.0000000 0.0000000 0.0000000 3.8935423 -------------------------- Born effective charges -------------------------- 1 Ba 3.0661727 -0.0204771 0.0000000 0.0204771 3.0661727 0.0000000 0.0000000 0.0000000 1.7375019 2 Ba 3.0661727 -0.0204771 0.0000000 0.0204771 3.0661727 0.0000000 0.0000000 0.0000000 1.7375019 3 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 4 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 5 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 6 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 7 Sr 2.9130912 -0.2380080 0.0000000 0.2380080 2.9130912 0.0000000 0.0000000 0.0000000 3.8053573 8 Sr 2.9130912 -0.2380080 0.0000000 0.2380080 2.9130912 0.0000000 0.0000000 0.0000000 3.8053573 9 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 10 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 11 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 12 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 13 O -2.5449085 -0.7240609 0.0000000 -0.7315381 -2.3209928 0.0000000 0.0000000 0.0000000 -2.3736279 14 O -1.7466789 0.2706801 0.0000000 0.2632028 -3.1192224 0.0000000 0.0000000 0.0000000 -2.3736279 15 O -3.0072646 0.4645967 0.0000000 0.4571195 -1.8586367 0.0000000 0.0000000 0.0000000 -2.3736279 16 O -3.0072646 0.4645967 0.0000000 0.4571195 -1.8586367 0.0000000 0.0000000 0.0000000 -2.3736279 17 O -1.7466789 0.2706801 0.0000000 0.2632028 -3.1192224 0.0000000 0.0000000 0.0000000 -2.3736279 18 O -2.5449085 -0.7240609 0.0000000 -0.7315381 -2.3209928 0.0000000 0.0000000 0.0000000 -2.3736279 19 O -2.5258350 -0.8448029 -0.7400481 -0.8950269 -2.5320818 -0.5945209 -0.8778992 -0.6601689 -2.0044842 20 O -1.7771517 0.4627744 0.1448462 0.4125504 -3.2807652 -0.9381609 0.1327734 -1.0903674 -2.0044842 21 O -3.2838885 0.4573645 -0.8848943 0.4071405 -1.7740283 0.3436400 -1.0106726 0.4301986 -2.0044842 22 O -3.2838885 0.4573645 0.8848943 0.4071405 -1.7740283 -0.3436400 1.0106726 -0.4301986 -2.0044842 23 O -1.7771517 0.4627744 -0.1448462 0.4125504 -3.2807652 0.9381609 -0.1327734 1.0903674 -2.0044842 24 O -2.5258350 -0.8448029 0.7400481 -0.8950269 -2.5320818 0.5945209 0.8778992 0.6601689 -2.0044842 25 O -2.5258350 -0.8448029 -0.7400481 -0.8950269 -2.5320818 -0.5945209 -0.8778992 -0.6601689 -2.0044842 26 O -1.7771517 0.4627744 0.1448462 0.4125504 -3.2807652 -0.9381609 0.1327734 -1.0903674 -2.0044842 27 O -3.2838885 0.4573645 -0.8848943 0.4071405 -1.7740283 0.3436400 -1.0106726 0.4301986 -2.0044842 28 O -3.2838885 0.4573645 0.8848943 0.4071405 -1.7740283 -0.3436400 1.0106726 -0.4301986 -2.0044842 29 O -1.7771517 0.4627744 -0.1448462 0.4125504 -3.2807652 0.9381609 -0.1327734 1.0903674 -2.0044842 30 O -2.5258350 -0.8448029 0.7400481 -0.8950269 -2.5320818 0.5945209 0.8778992 0.6601689 -2.0044842 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (yyy) 0.00000005 (yyy) 0.00000005 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000008 (yx) -0.00000008 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:07:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:07:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.069543055962789 0.000000000000000 0.000000000000000 b -3.034771527981395 5.256378475827210 0.000000000000000 c 0.000000000000000 0.000000000000000 15.551011989999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 2 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 3 Ba 0.33333333333333 0.66666666666667 0.12375685426498 137.327 4 Ba 0.66666666666667 0.33333333333333 0.62375685426498 137.327 5 Ba 0.66666666666667 0.33333333333333 0.87624314573502 137.327 6 Ba 0.33333333333333 0.66666666666667 0.37624314573502 137.327 7 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 8 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 9 Nb 0.33333333333333 0.66666666666667 0.84586089716257 92.906 10 Nb 0.66666666666667 0.33333333333333 0.34586089716257 92.906 11 Nb 0.66666666666667 0.33333333333333 0.15413910283743 92.906 12 Nb 0.33333333333333 0.66666666666667 0.65413910283743 92.906 13 O 0.96022855873550 0.52719039993898 0.25000000000000 15.999 14 O 0.43303815879652 0.96022855873550 0.75000000000000 15.999 15 O 0.52719039993898 0.56696184120348 0.75000000000000 15.999 16 O 0.47280960006102 0.43303815879652 0.25000000000000 15.999 17 O 0.56696184120348 0.03977144126450 0.25000000000000 15.999 18 O 0.03977144126450 0.47280960006102 0.75000000000000 15.999 19 O 0.35034315870526 0.11131330276369 0.09945484620909 15.999 20 O 0.23902985594157 0.35034315870526 0.59945484620909 15.999 21 O 0.11131330276369 0.76097014405843 0.59945484620909 15.999 22 O 0.88868669723631 0.23902985594157 0.09945484620909 15.999 23 O 0.76097014405843 0.64965684129474 0.09945484620909 15.999 24 O 0.64965684129474 0.88868669723631 0.59945484620909 15.999 25 O 0.64965684129474 0.88868669723631 0.90054515379091 15.999 26 O 0.76097014405843 0.64965684129474 0.40054515379091 15.999 27 O 0.88868669723631 0.23902985594157 0.40054515379091 15.999 28 O 0.11131330276369 0.76097014405843 0.90054515379091 15.999 29 O 0.23902985594157 0.35034315870526 0.90054515379091 15.999 30 O 0.35034315870526 0.11131330276369 0.40054515379091 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.139086111925579 0.000000000000000 0.000000000000000 b -6.069543055962790 10.512756951654421 0.000000000000000 c 0.000000000000000 0.000000000000000 15.551011989999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 5 7 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 5 8 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 5 9 Ba 0.16666666666667 0.33333333333333 0.12375685426498 137.327 > 9 10 Ba 0.66666666666667 0.33333333333333 0.12375685426498 137.327 > 9 11 Ba 0.16666666666667 0.83333333333333 0.12375685426498 137.327 > 9 12 Ba 0.66666666666667 0.83333333333333 0.12375685426498 137.327 > 9 13 Ba 0.33333333333333 0.16666666666667 0.62375685426498 137.327 > 13 14 Ba 0.83333333333333 0.16666666666667 0.62375685426498 137.327 > 13 15 Ba 0.33333333333333 0.66666666666667 0.62375685426498 137.327 > 13 16 Ba 0.83333333333333 0.66666666666667 0.62375685426498 137.327 > 13 17 Ba 0.33333333333333 0.16666666666667 0.87624314573502 137.327 > 17 18 Ba 0.83333333333333 0.16666666666667 0.87624314573502 137.327 > 17 19 Ba 0.33333333333333 0.66666666666667 0.87624314573502 137.327 > 17 20 Ba 0.83333333333333 0.66666666666667 0.87624314573502 137.327 > 17 21 Ba 0.16666666666667 0.33333333333333 0.37624314573502 137.327 > 21 22 Ba 0.66666666666667 0.33333333333333 0.37624314573502 137.327 > 21 23 Ba 0.16666666666667 0.83333333333333 0.37624314573502 137.327 > 21 24 Ba 0.66666666666667 0.83333333333333 0.37624314573502 137.327 > 21 25 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 25 26 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 25 27 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 25 28 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 25 29 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 29 30 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 29 31 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 29 32 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 29 33 Nb 0.16666666666667 0.33333333333333 0.84586089716257 92.906 > 33 34 Nb 0.66666666666667 0.33333333333333 0.84586089716257 92.906 > 33 35 Nb 0.16666666666667 0.83333333333333 0.84586089716257 92.906 > 33 36 Nb 0.66666666666667 0.83333333333333 0.84586089716257 92.906 > 33 37 Nb 0.33333333333333 0.16666666666667 0.34586089716257 92.906 > 37 38 Nb 0.83333333333333 0.16666666666667 0.34586089716257 92.906 > 37 39 Nb 0.33333333333333 0.66666666666667 0.34586089716257 92.906 > 37 40 Nb 0.83333333333333 0.66666666666667 0.34586089716257 92.906 > 37 41 Nb 0.33333333333333 0.16666666666667 0.15413910283743 92.906 > 41 42 Nb 0.83333333333333 0.16666666666667 0.15413910283743 92.906 > 41 43 Nb 0.33333333333333 0.66666666666667 0.15413910283743 92.906 > 41 44 Nb 0.83333333333333 0.66666666666667 0.15413910283743 92.906 > 41 45 Nb 0.16666666666667 0.33333333333333 0.65413910283743 92.906 > 45 46 Nb 0.66666666666667 0.33333333333333 0.65413910283743 92.906 > 45 47 Nb 0.16666666666667 0.83333333333333 0.65413910283743 92.906 > 45 48 Nb 0.66666666666667 0.83333333333333 0.65413910283743 92.906 > 45 49 O 0.48011427936775 0.26359519996949 0.25000000000000 15.999 > 49 50 O 0.98011427936775 0.26359519996949 0.25000000000000 15.999 > 49 51 O 0.48011427936775 0.76359519996949 0.25000000000000 15.999 > 49 52 O 0.98011427936775 0.76359519996949 0.25000000000000 15.999 > 49 53 O 0.21651907939826 0.48011427936775 0.75000000000000 15.999 > 53 54 O 0.71651907939826 0.48011427936775 0.75000000000000 15.999 > 53 55 O 0.21651907939826 0.98011427936775 0.75000000000000 15.999 > 53 56 O 0.71651907939826 0.98011427936775 0.75000000000000 15.999 > 53 57 O 0.26359519996949 0.28348092060174 0.75000000000000 15.999 > 57 58 O 0.76359519996949 0.28348092060174 0.75000000000000 15.999 > 57 59 O 0.26359519996949 0.78348092060174 0.75000000000000 15.999 > 57 60 O 0.76359519996949 0.78348092060174 0.75000000000000 15.999 > 57 61 O 0.23640480003051 0.21651907939826 0.25000000000000 15.999 > 61 62 O 0.73640480003051 0.21651907939826 0.25000000000000 15.999 > 61 63 O 0.23640480003051 0.71651907939826 0.25000000000000 15.999 > 61 64 O 0.73640480003051 0.71651907939826 0.25000000000000 15.999 > 61 65 O 0.28348092060174 0.01988572063225 0.25000000000000 15.999 > 65 66 O 0.78348092060174 0.01988572063225 0.25000000000000 15.999 > 65 67 O 0.28348092060174 0.51988572063225 0.25000000000000 15.999 > 65 68 O 0.78348092060174 0.51988572063225 0.25000000000000 15.999 > 65 69 O 0.01988572063225 0.23640480003051 0.75000000000000 15.999 > 69 70 O 0.51988572063225 0.23640480003051 0.75000000000000 15.999 > 69 71 O 0.01988572063225 0.73640480003051 0.75000000000000 15.999 > 69 72 O 0.51988572063225 0.73640480003051 0.75000000000000 15.999 > 69 73 O 0.17517157935263 0.05565665138184 0.09945484620909 15.999 > 73 74 O 0.67517157935263 0.05565665138184 0.09945484620909 15.999 > 73 75 O 0.17517157935263 0.55565665138184 0.09945484620909 15.999 > 73 76 O 0.67517157935263 0.55565665138184 0.09945484620909 15.999 > 73 77 O 0.11951492797079 0.17517157935263 0.59945484620909 15.999 > 77 78 O 0.61951492797079 0.17517157935263 0.59945484620909 15.999 > 77 79 O 0.11951492797079 0.67517157935263 0.59945484620909 15.999 > 77 80 O 0.61951492797079 0.67517157935263 0.59945484620909 15.999 > 77 81 O 0.05565665138184 0.38048507202921 0.59945484620909 15.999 > 81 82 O 0.55565665138184 0.38048507202921 0.59945484620909 15.999 > 81 83 O 0.05565665138184 0.88048507202921 0.59945484620909 15.999 > 81 84 O 0.55565665138184 0.88048507202921 0.59945484620909 15.999 > 81 85 O 0.44434334861816 0.11951492797079 0.09945484620909 15.999 > 85 86 O 0.94434334861816 0.11951492797079 0.09945484620909 15.999 > 85 87 O 0.44434334861816 0.61951492797079 0.09945484620909 15.999 > 85 88 O 0.94434334861816 0.61951492797079 0.09945484620909 15.999 > 85 89 O 0.38048507202921 0.32482842064737 0.09945484620909 15.999 > 89 90 O 0.88048507202921 0.32482842064737 0.09945484620909 15.999 > 89 91 O 0.38048507202921 0.82482842064737 0.09945484620909 15.999 > 89 92 O 0.88048507202921 0.82482842064737 0.09945484620909 15.999 > 89 93 O 0.32482842064737 0.44434334861816 0.59945484620909 15.999 > 93 94 O 0.82482842064737 0.44434334861816 0.59945484620909 15.999 > 93 95 O 0.32482842064737 0.94434334861816 0.59945484620909 15.999 > 93 96 O 0.82482842064737 0.94434334861816 0.59945484620909 15.999 > 93 97 O 0.32482842064737 0.44434334861816 0.90054515379091 15.999 > 97 98 O 0.82482842064737 0.44434334861816 0.90054515379091 15.999 > 97 99 O 0.32482842064737 0.94434334861816 0.90054515379091 15.999 > 97 100 O 0.82482842064737 0.94434334861816 0.90054515379091 15.999 > 97 101 O 0.38048507202921 0.32482842064737 0.40054515379091 15.999 > 101 102 O 0.88048507202921 0.32482842064737 0.40054515379091 15.999 > 101 103 O 0.38048507202921 0.82482842064737 0.40054515379091 15.999 > 101 104 O 0.88048507202921 0.82482842064737 0.40054515379091 15.999 > 101 105 O 0.44434334861816 0.11951492797079 0.40054515379091 15.999 > 105 106 O 0.94434334861816 0.11951492797079 0.40054515379091 15.999 > 105 107 O 0.44434334861816 0.61951492797079 0.40054515379091 15.999 > 105 108 O 0.94434334861816 0.61951492797079 0.40054515379091 15.999 > 105 109 O 0.05565665138184 0.38048507202921 0.90054515379091 15.999 > 109 110 O 0.55565665138184 0.38048507202921 0.90054515379091 15.999 > 109 111 O 0.05565665138184 0.88048507202921 0.90054515379091 15.999 > 109 112 O 0.55565665138184 0.88048507202921 0.90054515379091 15.999 > 109 113 O 0.11951492797079 0.17517157935263 0.90054515379091 15.999 > 113 114 O 0.61951492797079 0.17517157935263 0.90054515379091 15.999 > 113 115 O 0.11951492797079 0.67517157935263 0.90054515379091 15.999 > 113 116 O 0.61951492797079 0.67517157935263 0.90054515379091 15.999 > 113 117 O 0.17517157935263 0.05565665138184 0.40054515379091 15.999 > 117 118 O 0.67517157935263 0.05565665138184 0.40054515379091 15.999 > 117 119 O 0.17517157935263 0.55565665138184 0.40054515379091 15.999 > 117 120 O 0.67517157935263 0.55565665138184 0.40054515379091 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3586656 0.0000026 0.0000000 -0.0000026 4.3586656 0.0000000 0.0000000 0.0000000 3.8935423 -------------------------- Born effective charges -------------------------- 1 Ba 3.0661727 -0.0204771 0.0000000 0.0204771 3.0661727 0.0000000 0.0000000 0.0000000 1.7375019 2 Ba 3.0661727 -0.0204771 0.0000000 0.0204771 3.0661727 0.0000000 0.0000000 0.0000000 1.7375019 3 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 4 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 5 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 6 Ba 3.0586563 0.1224287 0.0000000 -0.1224287 3.0586563 0.0000000 0.0000000 0.0000000 2.2223203 7 Sr 2.9130912 -0.2380080 0.0000000 0.2380080 2.9130912 0.0000000 0.0000000 0.0000000 3.8053573 8 Sr 2.9130912 -0.2380080 0.0000000 0.2380080 2.9130912 0.0000000 0.0000000 0.0000000 3.8053573 9 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 10 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 11 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 12 Nb 5.1880130 -0.0741301 0.0000000 0.0741301 5.1880130 0.0000000 0.0000000 0.0000000 4.5801445 13 O -2.5449085 -0.7240609 0.0000000 -0.7315381 -2.3209928 0.0000000 0.0000000 0.0000000 -2.3736279 14 O -1.7466789 0.2706801 0.0000000 0.2632028 -3.1192224 0.0000000 0.0000000 0.0000000 -2.3736279 15 O -3.0072646 0.4645967 0.0000000 0.4571195 -1.8586367 0.0000000 0.0000000 0.0000000 -2.3736279 16 O -3.0072646 0.4645967 0.0000000 0.4571195 -1.8586367 0.0000000 0.0000000 0.0000000 -2.3736279 17 O -1.7466789 0.2706801 0.0000000 0.2632028 -3.1192224 0.0000000 0.0000000 0.0000000 -2.3736279 18 O -2.5449085 -0.7240609 0.0000000 -0.7315381 -2.3209928 0.0000000 0.0000000 0.0000000 -2.3736279 19 O -2.5258350 -0.8448029 -0.7400481 -0.8950269 -2.5320818 -0.5945209 -0.8778992 -0.6601689 -2.0044842 20 O -1.7771517 0.4627744 0.1448462 0.4125504 -3.2807652 -0.9381609 0.1327734 -1.0903674 -2.0044842 21 O -3.2838885 0.4573645 -0.8848943 0.4071405 -1.7740283 0.3436400 -1.0106726 0.4301986 -2.0044842 22 O -3.2838885 0.4573645 0.8848943 0.4071405 -1.7740283 -0.3436400 1.0106726 -0.4301986 -2.0044842 23 O -1.7771517 0.4627744 -0.1448462 0.4125504 -3.2807652 0.9381609 -0.1327734 1.0903674 -2.0044842 24 O -2.5258350 -0.8448029 0.7400481 -0.8950269 -2.5320818 0.5945209 0.8778992 0.6601689 -2.0044842 25 O -2.5258350 -0.8448029 -0.7400481 -0.8950269 -2.5320818 -0.5945209 -0.8778992 -0.6601689 -2.0044842 26 O -1.7771517 0.4627744 0.1448462 0.4125504 -3.2807652 -0.9381609 0.1327734 -1.0903674 -2.0044842 27 O -3.2838885 0.4573645 -0.8848943 0.4071405 -1.7740283 0.3436400 -1.0106726 0.4301986 -2.0044842 28 O -3.2838885 0.4573645 0.8848943 0.4071405 -1.7740283 -0.3436400 1.0106726 -0.4301986 -2.0044842 29 O -1.7771517 0.4627744 -0.1448462 0.4125504 -3.2807652 0.9381609 -0.1327734 1.0903674 -2.0044842 30 O -2.5258350 -0.8448029 0.7400481 -0.8950269 -2.5320818 0.5945209 0.8778992 0.6601689 -2.0044842 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (yyy) 0.00000005 (yyy) 0.00000005 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.52, Number of G-points: 311, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 5.083 ( 0.000 0.000 0.000) 0.000 5.118 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.994 ( 0.000 0.000 0.000) 0.000 5.994 ( 0.000 0.000 0.000) 0.000 6.658 ( 0.000 0.000 0.000) 0.000 6.764 ( 0.000 0.000 0.000) 0.000 7.175 ( 0.000 0.000 0.000) 0.000 7.313 ( 0.000 0.000 0.000) 0.000 8.015 ( 0.000 0.000 0.000) 0.000 8.507 ( 0.000 0.000 0.000) 0.000 8.647 ( 0.000 0.000 0.000) 0.000 8.653 ( 0.000 0.000 0.000) 0.000 8.653 ( 0.000 0.000 0.000) 0.000 8.955 ( 0.000 0.000 0.000) 0.000 8.955 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.112 ( 0.000 0.000 0.000) 0.000 9.112 ( 0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 9.777 ( 0.000 0.000 0.000) 0.000 9.777 ( 0.000 0.000 0.000) 0.000 9.923 ( 0.000 0.000 0.000) 0.000 10.443 ( 0.000 0.000 0.000) 0.000 10.526 ( 0.000 0.000 0.000) 0.000 12.196 ( 0.000 0.000 0.000) 0.000 12.196 ( 0.000 0.000 0.000) 0.000 12.216 ( 0.000 0.000 0.000) 0.000 12.216 ( 0.000 0.000 0.000) 0.000 12.747 ( 0.000 0.000 0.000) 0.000 12.747 ( 0.000 0.000 0.000) 0.000 12.759 ( 0.000 0.000 0.000) 0.000 12.759 ( 0.000 0.000 0.000) 0.000 14.711 ( 0.000 0.000 0.000) 0.000 15.429 ( 0.000 0.000 0.000) 0.000 15.456 ( 0.000 0.000 0.000) 0.000 17.313 ( 0.000 0.000 0.000) 0.000 19.022 ( 0.000 0.000 0.000) 0.000 19.022 ( 0.000 0.000 0.000) 0.000 19.137 ( 0.000 0.000 0.000) 0.000 19.137 ( 0.000 0.000 0.000) 0.000 19.224 ( 0.000 0.000 0.000) 0.000 19.224 ( 0.000 0.000 0.000) 0.000 19.331 ( 0.000 0.000 0.000) 0.000 19.331 ( 0.000 0.000 0.000) 0.000 22.067 ( 0.000 0.000 0.000) 0.000 23.339 ( 0.000 0.000 0.000) 0.000 23.425 ( 0.000 0.000 0.000) 0.000 23.657 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 21.067 12.164 0.000) 24.326 0.506 ( 24.434 12.606 0.000) 27.494 1.006 ( 42.053 25.329 0.000) 49.092 1.061 ( -12.882 -2.902 0.000) 13.205 1.259 ( 10.446 -14.739 0.000) 18.065 1.350 ( -2.611 18.487 0.000) 18.670 1.384 ( 10.035 1.271 0.000) 10.116 1.470 ( 9.052 9.144 0.000) 12.867 1.630 ( 13.598 2.541 0.000) 13.833 1.780 ( 18.265 12.235 0.000) 21.984 2.151 ( -0.928 -0.595 0.000) 1.102 2.434 ( -2.732 -1.654 0.000) 3.194 2.449 ( -3.985 -2.274 0.000) 4.588 2.619 ( -3.477 -1.978 0.000) 4.000 2.697 ( -5.969 -3.394 0.000) 6.867 2.870 ( -3.714 -1.778 0.000) 4.118 2.936 ( 0.416 -1.243 0.000) 1.310 3.072 ( -1.904 3.207 0.000) 3.730 3.127 ( 4.198 0.099 0.000) 4.199 3.256 ( -0.356 0.326 0.000) 0.482 3.393 ( 3.125 1.892 0.000) 3.653 3.542 ( 6.032 3.406 0.000) 6.927 3.564 ( -6.571 -4.367 0.000) 7.890 3.619 ( -0.773 -2.050 0.000) 2.191 3.653 ( -0.537 -0.853 0.000) 1.008 3.807 ( -2.279 -0.960 0.000) 2.473 3.846 ( -1.531 -0.331 0.000) 1.567 3.898 ( -9.489 -3.880 0.000) 10.252 3.980 ( -1.407 -1.743 0.000) 2.240 4.161 ( -10.225 -5.377 0.000) 11.553 4.223 ( 0.503 -1.057 0.000) 1.171 4.327 ( 0.132 0.439 0.000) 0.458 4.713 ( 8.746 5.470 0.000) 10.316 4.982 ( -4.653 -2.234 0.000) 5.162 5.015 ( -11.798 -6.948 0.000) 13.692 5.138 ( 3.956 0.040 0.000) 3.956 5.254 ( 4.954 7.761 0.000) 9.207 5.291 ( 0.107 0.284 0.000) 0.304 5.406 ( 14.023 0.806 0.000) 14.046 5.483 ( 5.031 6.966 0.000) 8.592 5.551 ( 13.859 7.904 0.000) 15.955 5.964 ( -2.937 -1.776 0.000) 3.432 6.022 ( 2.332 1.434 0.000) 2.737 6.665 ( 0.815 0.446 0.000) 0.929 6.734 ( -7.539 -4.303 0.000) 8.681 6.760 ( -0.353 -0.176 0.000) 0.395 7.150 ( -2.446 -1.413 0.000) 2.825 7.296 ( -1.929 -1.055 0.000) 2.198 8.008 ( -0.515 -0.293 0.000) 0.592 8.320 ( -12.889 -7.352 0.000) 14.839 8.618 ( -2.086 -1.227 0.000) 2.420 8.637 ( -1.420 -0.790 0.000) 1.625 8.687 ( 2.811 1.616 0.000) 3.242 8.966 ( 0.192 0.172 0.000) 0.258 9.049 ( 4.482 2.077 0.000) 4.940 9.087 ( -1.342 -0.855 0.000) 1.591 9.105 ( -0.645 0.159 0.000) 0.664 9.175 ( 5.794 3.422 0.000) 6.729 9.239 ( 9.320 5.276 0.000) 10.710 9.674 ( -5.191 -2.016 0.000) 5.568 9.740 ( 2.152 -1.179 0.000) 2.454 9.797 ( 1.297 1.826 0.000) 2.240 9.890 ( -2.814 -1.627 0.000) 3.250 10.391 ( -4.218 -2.561 0.000) 4.935 10.891 ( 26.853 15.582 0.000) 31.047 11.481 ( 8.403 5.443 0.000) 10.012 12.178 ( -1.567 -1.171 0.000) 1.957 12.194 ( -1.839 -1.389 0.000) 2.304 12.295 ( 7.071 4.292 0.000) 8.272 12.634 ( 8.794 5.107 0.000) 10.169 12.745 ( -0.182 -0.118 0.000) 0.217 12.756 ( -0.253 -0.136 0.000) 0.288 12.765 ( 0.698 0.391 0.000) 0.800 12.797 ( 4.227 2.455 0.000) 4.888 14.624 ( -7.624 -4.401 0.000) 8.803 15.370 ( -5.384 -3.106 0.000) 6.216 15.389 ( -5.912 -3.413 0.000) 6.826 16.549 ( -50.496 -29.159 0.000) 58.310 19.035 ( 1.223 0.741 0.000) 1.430 19.152 ( 1.424 0.888 0.000) 1.679 19.226 ( 0.310 0.014 0.000) 0.311 19.284 ( 5.100 3.114 0.000) 5.976 19.332 ( 0.093 0.034 0.000) 0.098 19.461 ( 10.866 6.269 0.000) 12.545 19.674 ( 41.234 23.770 0.000) 47.595 22.065 ( -0.229 -0.130 0.000) 0.263 22.390 ( 0.102 0.026 0.000) 0.105 23.282 ( -5.073 -2.929 0.000) 5.858 23.365 ( -5.067 -2.905 0.000) 5.841 23.633 ( -2.221 -1.289 0.000) 2.568 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -5.261 2.789 0.000) 5.955 0.949 ( 15.058 10.923 0.000) 18.603 1.021 ( 23.782 10.797 0.000) 26.118 1.328 ( 12.588 -13.793 0.000) 18.674 1.517 ( 11.570 1.845 0.000) 11.717 1.522 ( -1.223 20.669 0.000) 20.705 1.637 ( 3.643 6.347 0.000) 7.319 1.834 ( 6.675 0.170 0.000) 6.677 1.890 ( 26.715 17.194 0.000) 31.770 2.069 ( 3.354 -4.037 0.000) 5.249 2.186 ( 7.221 6.380 0.000) 9.636 2.350 ( -3.579 -3.074 0.000) 4.717 2.399 ( 0.036 1.043 0.000) 1.043 2.544 ( -2.095 -1.336 0.000) 2.485 2.655 ( -2.891 1.043 0.000) 3.073 2.812 ( 0.825 -1.076 0.000) 1.356 2.898 ( -4.648 -1.383 0.000) 4.850 3.039 ( -4.586 -0.074 0.000) 4.587 3.098 ( -1.850 -3.405 0.000) 3.875 3.193 ( -6.531 -3.520 0.000) 7.419 3.311 ( -6.668 1.795 0.000) 6.906 3.465 ( 0.034 -1.970 0.000) 1.970 3.539 ( -4.269 -4.161 0.000) 5.962 3.547 ( -3.473 -10.505 0.000) 11.064 3.721 ( -6.606 2.471 0.000) 7.053 3.782 ( 2.793 1.802 0.000) 3.324 3.789 ( -1.919 -1.826 0.000) 2.649 3.817 ( 0.491 -3.261 0.000) 3.297 3.974 ( -0.881 2.910 0.000) 3.040 4.060 ( 14.124 7.241 0.000) 15.872 4.187 ( -3.914 1.115 0.000) 4.069 4.461 ( 10.534 -0.504 0.000) 10.546 4.729 ( -13.771 -8.625 0.000) 16.249 4.739 ( -4.202 0.291 0.000) 4.212 5.012 ( 2.930 4.087 0.000) 5.029 5.234 ( 6.387 2.783 0.000) 6.967 5.308 ( 1.017 1.528 0.000) 1.836 5.462 ( 9.653 9.215 0.000) 13.345 5.546 ( 7.759 -2.031 0.000) 8.020 5.738 ( 10.911 8.241 0.000) 13.673 5.827 ( 2.615 -0.899 0.000) 2.765 5.887 ( 4.310 4.430 0.000) 6.181 6.088 ( 3.465 2.142 0.000) 4.074 6.507 ( -12.933 -7.084 0.000) 14.746 6.693 ( 1.653 0.305 0.000) 1.681 6.756 ( -0.048 0.717 0.000) 0.719 7.061 ( -5.658 -3.283 0.000) 6.541 7.194 ( -8.391 -4.424 0.000) 9.485 7.998 ( -0.296 -0.151 0.000) 0.332 8.087 ( -6.790 -3.601 0.000) 7.686 8.572 ( -2.038 -1.657 0.000) 2.626 8.604 ( -1.223 -0.196 0.000) 1.238 8.761 ( 3.541 2.001 0.000) 4.067 8.965 ( -0.116 -0.038 0.000) 0.123 9.041 ( -2.504 -1.956 0.000) 3.178 9.070 ( -1.121 -1.945 0.000) 2.245 9.198 ( 7.006 5.095 0.000) 8.663 9.319 ( 6.385 4.181 0.000) 7.632 9.437 ( 6.357 4.491 0.000) 7.783 9.627 ( 1.501 1.271 0.000) 1.966 9.784 ( 5.223 -1.989 0.000) 5.589 9.810 ( -4.189 -2.491 0.000) 4.874 9.856 ( 2.996 3.556 0.000) 4.650 10.282 ( -4.957 -3.442 0.000) 6.035 11.489 ( 23.818 15.270 0.000) 28.293 11.719 ( 10.242 10.074 0.000) 14.366 12.125 ( -2.256 -2.927 0.000) 3.696 12.133 ( -1.988 -4.052 0.000) 4.513 12.526 ( 13.432 8.393 0.000) 15.838 12.739 ( -0.223 -0.337 0.000) 0.404 12.749 ( -0.446 -0.102 0.000) 0.457 12.796 ( 2.353 1.310 0.000) 2.693 12.895 ( 14.283 8.172 0.000) 16.456 12.911 ( 5.505 3.259 0.000) 6.398 14.400 ( -12.051 -6.953 0.000) 13.914 15.195 ( -10.440 -5.986 0.000) 12.034 15.210 ( -9.993 -5.804 0.000) 11.557 15.494 ( -42.651 -24.663 0.000) 49.269 19.076 ( 2.271 1.482 0.000) 2.712 19.199 ( 2.671 1.594 0.000) 3.111 19.233 ( 0.541 0.012 0.000) 0.541 19.337 ( 0.281 0.515 0.000) 0.587 19.425 ( 6.810 4.235 0.000) 8.019 19.753 ( 14.466 8.206 0.000) 16.631 20.494 ( 31.960 18.252 0.000) 36.805 22.059 ( -0.253 -0.083 0.000) 0.266 22.399 ( 1.043 0.372 0.000) 1.108 23.125 ( -8.935 -5.160 0.000) 10.318 23.232 ( -6.486 -3.511 0.000) 7.375 23.562 ( -4.104 -2.480 0.000) 4.795 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -10.715 2.799 0.000) 11.074 1.297 ( 3.067 -1.432 0.000) 3.385 1.399 ( 9.945 5.050 0.000) 11.153 1.470 ( 19.013 7.651 0.000) 20.495 1.536 ( -12.493 1.940 0.000) 12.643 1.674 ( 6.641 0.345 0.000) 6.650 1.790 ( 9.158 4.769 0.000) 10.325 1.897 ( 7.895 -1.221 0.000) 7.989 2.074 ( 3.675 -8.198 0.000) 8.983 2.141 ( -2.606 1.745 0.000) 3.136 2.246 ( -1.133 -0.718 0.000) 1.342 2.320 ( -0.296 7.191 0.000) 7.198 2.434 ( 0.497 -0.306 0.000) 0.583 2.469 ( -10.754 1.513 0.000) 10.860 2.532 ( -12.824 -1.923 0.000) 12.967 2.817 ( -1.124 -2.210 0.000) 2.479 2.847 ( 1.843 -3.218 0.000) 3.708 2.913 ( -6.696 -3.333 0.000) 7.480 3.018 ( -6.432 -8.492 0.000) 10.653 3.097 ( 3.888 -0.667 0.000) 3.945 3.220 ( -5.691 3.313 0.000) 6.585 3.461 ( -5.971 -1.554 0.000) 6.170 3.475 ( 3.284 -4.481 0.000) 5.556 3.534 ( 3.169 2.566 0.000) 4.077 3.736 ( 8.887 9.526 0.000) 13.028 3.759 ( 0.651 -7.282 0.000) 7.311 3.832 ( 2.722 1.131 0.000) 2.948 3.850 ( 11.011 8.181 0.000) 13.717 4.138 ( 8.920 5.618 0.000) 10.541 4.157 ( -4.262 7.777 0.000) 8.869 4.310 ( -4.207 -3.866 0.000) 5.713 4.488 ( 3.910 -11.478 0.000) 12.126 4.509 ( 4.919 2.657 0.000) 5.591 4.823 ( 6.982 7.699 0.000) 10.393 5.088 ( 2.435 4.499 0.000) 5.116 5.352 ( 1.898 2.197 0.000) 2.903 5.361 ( 4.361 4.268 0.000) 6.102 5.630 ( 5.221 -1.097 0.000) 5.335 5.670 ( -8.088 -6.680 0.000) 10.490 5.721 ( 8.436 7.305 0.000) 11.159 5.934 ( 6.108 2.971 0.000) 6.792 6.096 ( 4.067 5.798 0.000) 7.083 6.197 ( -14.224 -7.775 0.000) 16.210 6.206 ( 9.677 3.475 0.000) 10.282 6.706 ( 0.367 -1.321 0.000) 1.371 6.781 ( 0.754 2.533 0.000) 2.643 6.908 ( -7.991 -4.671 0.000) 9.256 6.948 ( -13.289 -6.820 0.000) 14.937 7.999 ( 0.483 0.355 0.000) 0.599 8.026 ( -0.402 0.160 0.000) 0.433 8.514 ( -2.420 -2.198 0.000) 3.269 8.607 ( 0.786 1.138 0.000) 1.383 8.826 ( 2.140 1.184 0.000) 2.446 8.962 ( -0.056 -0.572 0.000) 0.575 8.974 ( -2.683 -2.580 0.000) 3.723 9.027 ( -1.504 -1.858 0.000) 2.390 9.358 ( 6.112 4.525 0.000) 7.605 9.442 ( 3.660 3.414 0.000) 5.006 9.511 ( 1.052 2.304 0.000) 2.532 9.716 ( 3.776 3.137 0.000) 4.909 9.719 ( -3.371 -2.441 0.000) 4.161 9.900 ( 9.823 -0.383 0.000) 9.831 9.966 ( 6.142 3.291 0.000) 6.968 10.172 ( -4.175 -3.408 0.000) 5.389 11.881 ( 3.928 13.785 0.000) 14.334 11.942 ( -1.558 14.023 0.000) 14.109 12.074 ( 6.233 -7.669 0.000) 9.882 12.098 ( 7.556 -7.632 0.000) 10.740 12.731 ( -0.217 -0.488 0.000) 0.534 12.742 ( -0.325 0.055 0.000) 0.329 12.871 ( 4.402 2.368 0.000) 4.998 12.876 ( 17.019 10.264 0.000) 19.875 13.016 ( 3.583 2.291 0.000) 4.253 13.225 ( 15.118 8.418 0.000) 17.304 14.133 ( -11.315 -6.560 0.000) 13.079 14.715 ( -28.328 -16.389 0.000) 32.727 14.925 ( -13.741 -7.858 0.000) 15.829 14.966 ( -11.734 -6.808 0.000) 13.566 19.130 ( 2.050 1.655 0.000) 2.635 19.247 ( 1.245 0.058 0.000) 1.246 19.257 ( 2.246 0.999 0.000) 2.458 19.357 ( 1.116 1.661 0.000) 2.001 19.564 ( 5.070 3.455 0.000) 6.135 20.046 ( 11.696 6.553 0.000) 13.407 21.077 ( 22.124 12.143 0.000) 25.238 22.054 ( -0.563 0.083 0.000) 0.569 22.436 ( 2.624 0.917 0.000) 2.780 22.905 ( -10.668 -6.208 0.000) 12.343 23.104 ( -5.387 -2.329 0.000) 5.869 23.458 ( -4.871 -3.205 0.000) 5.831 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -6.872 2.270 0.000) 7.238 1.053 ( -20.865 -5.083 0.000) 21.476 1.257 ( -10.120 -5.745 0.000) 11.638 1.686 ( 7.636 4.831 0.000) 9.035 1.700 ( 1.743 1.505 0.000) 2.303 1.814 ( 11.502 -2.446 0.000) 11.759 1.960 ( 2.358 3.367 0.000) 4.110 1.979 ( 0.935 -4.559 0.000) 4.654 2.045 ( 5.747 -7.811 0.000) 9.698 2.054 ( -2.262 -1.442 0.000) 2.683 2.286 ( -9.121 -0.555 0.000) 9.138 2.289 ( 5.986 5.158 0.000) 7.901 2.357 ( -1.397 1.508 0.000) 2.056 2.365 ( -4.270 4.752 0.000) 6.389 2.493 ( 1.759 6.647 0.000) 6.876 2.713 ( -6.070 -2.213 0.000) 6.460 2.776 ( -4.098 -5.535 0.000) 6.887 2.827 ( -2.388 -1.970 0.000) 3.095 2.892 ( -0.941 -1.606 0.000) 1.861 3.165 ( 1.667 2.993 0.000) 3.426 3.187 ( -1.030 -2.103 0.000) 2.341 3.283 ( -10.116 -2.016 0.000) 10.315 3.509 ( 4.987 -2.566 0.000) 5.609 3.544 ( -0.073 -3.521 0.000) 3.521 3.749 ( 3.837 -2.549 0.000) 4.606 3.814 ( -7.093 -3.066 0.000) 7.727 4.074 ( 7.122 8.665 0.000) 11.216 4.096 ( -6.937 0.967 0.000) 7.004 4.139 ( 5.438 1.085 0.000) 5.545 4.154 ( 4.679 5.228 0.000) 7.016 4.422 ( 22.080 9.793 0.000) 24.154 4.589 ( 12.775 1.155 0.000) 12.827 4.677 ( 3.383 2.034 0.000) 3.948 4.955 ( 2.442 1.852 0.000) 3.065 5.185 ( 1.605 4.762 0.000) 5.026 5.400 ( 2.016 -0.085 0.000) 2.017 5.454 ( 1.708 3.850 0.000) 4.212 5.487 ( -6.217 -3.992 0.000) 7.389 5.665 ( -0.516 -2.469 0.000) 2.522 5.759 ( -8.797 -2.155 0.000) 9.057 5.874 ( -4.022 -3.276 0.000) 5.187 6.161 ( 9.131 3.074 0.000) 9.635 6.161 ( 0.587 2.690 0.000) 2.754 6.411 ( 9.092 3.521 0.000) 9.750 6.683 ( -1.593 -1.481 0.000) 2.175 6.690 ( -9.981 -3.985 0.000) 10.748 6.726 ( -7.780 -5.091 0.000) 9.298 6.811 ( 0.223 1.863 0.000) 1.876 8.016 ( 0.492 0.924 0.000) 1.046 8.033 ( 0.508 0.014 0.000) 0.509 8.460 ( -1.641 -1.618 0.000) 2.304 8.639 ( 1.372 1.160 0.000) 1.796 8.841 ( -0.638 -0.653 0.000) 0.913 8.926 ( -0.608 -0.978 0.000) 1.151 8.952 ( -0.160 -0.856 0.000) 0.871 8.992 ( -1.024 -1.088 0.000) 1.494 9.472 ( 3.297 2.871 0.000) 4.371 9.494 ( -0.081 1.564 0.000) 1.566 9.547 ( 0.976 1.472 0.000) 1.766 9.669 ( -0.529 -1.216 0.000) 1.326 9.800 ( 3.142 3.073 0.000) 4.395 10.014 ( 1.272 -2.742 0.000) 3.022 10.079 ( 2.956 2.601 0.000) 3.938 10.131 ( 5.185 -0.986 0.000) 5.278 11.902 ( -5.117 3.988 0.000) 6.488 11.914 ( -5.684 2.834 0.000) 6.352 12.218 ( 7.318 -0.755 0.000) 7.356 12.223 ( 9.039 0.588 0.000) 9.058 12.724 ( -0.277 -0.143 0.000) 0.312 12.740 ( 0.097 -0.059 0.000) 0.114 12.962 ( 3.019 1.444 0.000) 3.347 13.078 ( 2.525 1.753 0.000) 3.074 13.233 ( 14.038 7.963 0.000) 16.140 13.517 ( 10.809 5.964 0.000) 12.346 13.939 ( -5.793 -3.419 0.000) 6.727 14.234 ( -15.565 -8.939 0.000) 17.950 14.626 ( -12.270 -6.988 0.000) 14.121 14.722 ( -9.573 -5.503 0.000) 11.042 19.163 ( 0.519 0.850 0.000) 0.996 19.277 ( 1.853 0.308 0.000) 1.878 19.284 ( 0.643 0.160 0.000) 0.663 19.401 ( 1.630 1.740 0.000) 2.385 19.649 ( 2.177 1.773 0.000) 2.808 20.243 ( 6.162 3.434 0.000) 7.055 21.475 ( 14.823 7.427 0.000) 16.580 22.034 ( -2.145 -0.156 0.000) 2.150 22.496 ( 3.077 1.016 0.000) 3.240 22.683 ( -8.500 -5.106 0.000) 9.916 23.014 ( -3.567 -0.940 0.000) 3.688 23.356 ( -3.500 -2.565 0.000) 4.340 ======================= Grid point 5 (6/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 0.000 0.000) 0.000 0.769 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.878 ( -0.000 0.000 0.000) 0.000 1.930 ( 0.000 -0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.138 ( -0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.460 ( -0.000 -0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 -0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.926 ( -0.000 -0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 -0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 -0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 -0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 5.148 ( 0.000 0.000 0.000) 0.000 5.390 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.480 ( 0.000 0.000 0.000) 0.000 5.588 ( 0.000 -0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 5.834 ( 0.000 0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 0.000) 0.000 6.526 ( 0.000 0.000 0.000) 0.000 6.586 ( 0.000 0.000 0.000) 0.000 6.609 ( 0.000 -0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 8.026 ( -0.000 0.000 0.000) 0.000 8.036 ( 0.000 -0.000 0.000) 0.000 8.438 ( 0.000 0.000 0.000) 0.000 8.659 ( 0.000 0.000 0.000) 0.000 8.825 ( 0.000 0.000 0.000) 0.000 8.920 ( 0.000 0.000 0.000) 0.000 8.946 ( 0.000 0.000 0.000) 0.000 8.977 ( 0.000 0.000 0.000) 0.000 9.495 ( 0.000 0.000 0.000) 0.000 9.515 ( 0.000 0.000 0.000) 0.000 9.563 ( 0.000 0.000 0.000) 0.000 9.663 ( 0.000 -0.000 0.000) 0.000 9.857 ( 0.000 0.000 0.000) 0.000 9.973 ( 0.000 -0.000 0.000) 0.000 10.130 ( 0.000 0.000 0.000) 0.000 10.188 ( 0.000 -0.000 0.000) 0.000 11.873 ( 0.000 -0.000 0.000) 0.000 11.876 ( -0.000 0.000 0.000) 0.000 12.276 ( 0.000 -0.000 0.000) 0.000 12.305 ( 0.000 0.000 0.000) 0.000 12.721 ( 0.000 0.000 0.000) 0.000 12.741 ( 0.000 0.000 0.000) 0.000 12.986 ( 0.000 0.000 0.000) 0.000 13.122 ( 0.000 0.000 0.000) 0.000 13.410 ( 0.000 0.000 0.000) 0.000 13.645 ( 0.000 0.000 0.000) 0.000 13.877 ( 0.000 0.000 0.000) 0.000 14.054 ( 0.000 0.000 0.000) 0.000 14.471 ( 0.000 -0.000 0.000) 0.000 14.602 ( 0.000 0.000 0.000) 0.000 19.170 ( 0.000 -0.000 0.000) 0.000 19.289 ( 0.000 0.000 0.000) 0.000 19.297 ( 0.000 0.000 0.000) 0.000 19.425 ( 0.000 0.000 0.000) 0.000 19.674 ( 0.000 0.000 0.000) 0.000 20.311 ( 0.000 0.000 0.000) 0.000 21.658 ( 0.000 0.000 0.000) 0.000 21.998 ( 0.000 0.000 0.000) 0.000 22.532 ( 0.000 0.000 0.000) 0.000 22.578 ( 0.000 0.000 0.000) 0.000 22.977 ( 0.000 0.000 0.000) 0.000 23.312 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/36) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 11.900 21.056 0.000) 24.186 0.841 ( 10.301 22.601 0.000) 24.838 0.954 ( 5.829 -13.452 0.000) 14.661 1.141 ( -12.683 7.974 0.000) 14.981 1.500 ( 0.223 9.713 0.000) 9.716 1.613 ( 12.946 8.410 0.000) 15.438 1.624 ( 17.583 0.621 0.000) 17.594 1.694 ( 17.457 33.506 0.000) 37.781 1.769 ( -1.314 17.604 0.000) 17.653 2.053 ( 3.612 11.815 0.000) 12.355 2.126 ( 1.907 -0.220 0.000) 1.920 2.379 ( -2.912 -3.008 0.000) 4.187 2.400 ( -0.168 -2.106 0.000) 2.113 2.561 ( -1.793 -2.335 0.000) 2.944 2.651 ( 0.506 -2.049 0.000) 2.110 2.828 ( -2.143 -2.249 0.000) 3.106 2.909 ( -0.200 -1.757 0.000) 1.768 3.036 ( 0.047 -3.574 0.000) 3.575 3.137 ( -2.748 -3.553 0.000) 4.492 3.269 ( -1.474 -3.243 0.000) 3.563 3.313 ( 0.346 -8.668 0.000) 8.675 3.438 ( -4.263 -1.110 0.000) 4.405 3.599 ( -7.830 -2.458 0.000) 8.206 3.612 ( -2.704 0.564 0.000) 2.763 3.718 ( 0.440 -1.104 0.000) 1.189 3.773 ( -2.988 -2.032 0.000) 3.614 3.793 ( 4.496 -1.868 0.000) 4.868 3.824 ( -0.115 -1.957 0.000) 1.960 3.952 ( -3.556 -8.898 0.000) 9.582 3.987 ( 3.062 8.202 0.000) 8.755 4.234 ( 0.396 -3.193 0.000) 3.218 4.397 ( 1.856 9.969 0.000) 10.140 4.765 ( 0.135 -1.493 0.000) 1.499 4.835 ( -6.993 -11.094 0.000) 13.114 4.984 ( 3.814 2.634 0.000) 4.636 5.215 ( 0.632 4.473 0.000) 4.517 5.265 ( -0.542 -2.286 0.000) 2.349 5.377 ( 9.126 9.487 0.000) 13.164 5.530 ( -0.666 9.708 0.000) 9.730 5.673 ( 9.296 11.243 0.000) 14.588 5.786 ( 7.685 14.407 0.000) 16.329 5.916 ( -1.752 -3.295 0.000) 3.732 6.049 ( 1.130 1.508 0.000) 1.884 6.581 ( -6.328 -11.420 0.000) 13.056 6.687 ( 0.756 1.938 0.000) 2.080 6.754 ( 0.168 -0.418 0.000) 0.450 7.093 ( -2.712 -4.687 0.000) 5.415 7.234 ( -3.397 -6.395 0.000) 7.241 8.001 ( -0.179 -0.347 0.000) 0.390 8.131 ( -5.193 -9.435 0.000) 10.770 8.588 ( -1.172 -1.326 0.000) 1.769 8.609 ( -0.767 -2.087 0.000) 2.223 8.739 ( 1.956 3.448 0.000) 3.964 8.966 ( 0.091 -0.006 0.000) 0.091 9.062 ( -1.353 -1.694 0.000) 2.169 9.077 ( -1.776 -0.546 0.000) 1.858 9.161 ( 5.074 6.567 0.000) 8.299 9.275 ( 3.974 6.265 0.000) 7.419 9.387 ( 5.062 8.189 0.000) 9.627 9.628 ( -0.130 -1.369 0.000) 1.375 9.753 ( -1.133 4.119 0.000) 4.272 9.834 ( -2.380 -4.062 0.000) 4.708 9.849 ( 2.660 2.825 0.000) 3.881 10.314 ( -3.230 -4.802 0.000) 5.787 11.332 ( 15.386 25.347 0.000) 29.652 11.631 ( 7.633 8.562 0.000) 11.471 12.139 ( -2.322 -1.869 0.000) 2.981 12.169 ( -2.015 -0.951 0.000) 2.228 12.450 ( 7.443 11.943 0.000) 14.072 12.739 ( -0.357 -0.416 0.000) 0.549 12.751 ( -0.145 -0.401 0.000) 0.427 12.788 ( 1.226 2.193 0.000) 2.512 12.814 ( 7.725 13.413 0.000) 15.478 12.877 ( 3.234 5.501 0.000) 6.381 14.468 ( -6.650 -11.525 0.000) 13.305 15.253 ( -5.257 -9.155 0.000) 10.557 15.266 ( -5.305 -9.149 0.000) 10.576 15.755 ( -26.780 -46.336 0.000) 53.518 19.063 ( 1.381 2.179 0.000) 2.580 19.179 ( 1.441 2.332 0.000) 2.741 19.235 ( 0.212 0.819 0.000) 0.846 19.345 ( 0.641 0.760 0.000) 0.994 19.381 ( 4.020 6.503 0.000) 7.645 19.665 ( 8.018 14.085 0.000) 16.208 20.296 ( 20.085 35.021 0.000) 40.371 22.061 ( -0.081 -0.194 0.000) 0.211 22.394 ( 0.237 0.682 0.000) 0.722 23.175 ( -4.705 -8.150 0.000) 9.411 23.270 ( -3.539 -6.379 0.000) 7.295 23.583 ( -2.315 -3.897 0.000) 4.533 ======================= Grid point 13 (8/36) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -4.855 -2.412 0.000) 5.421 1.141 ( 7.257 -0.044 0.000) 7.257 1.225 ( 15.732 15.038 0.000) 21.763 1.243 ( 15.765 14.096 0.000) 21.148 1.644 ( 6.420 8.802 0.000) 10.895 1.719 ( -1.166 -4.780 0.000) 4.921 1.771 ( 1.312 9.304 0.000) 9.396 1.894 ( -6.010 -2.360 0.000) 6.457 1.983 ( -2.496 5.065 0.000) 5.647 2.135 ( 5.523 3.536 0.000) 6.558 2.257 ( 0.897 1.915 0.000) 2.115 2.334 ( 2.501 0.609 0.000) 2.574 2.423 ( 1.208 1.637 0.000) 2.035 2.569 ( -0.503 -0.411 0.000) 0.650 2.627 ( 0.421 -5.938 0.000) 5.953 2.798 ( -0.073 2.213 0.000) 2.214 2.874 ( -6.757 -1.832 0.000) 7.001 2.956 ( -2.208 -4.527 0.000) 5.037 3.023 ( -1.622 -4.231 0.000) 4.532 3.070 ( -9.256 -8.278 0.000) 12.417 3.342 ( 6.690 -4.218 0.000) 7.908 3.382 ( -8.731 1.448 0.000) 8.850 3.494 ( 0.007 1.101 0.000) 1.101 3.553 ( -1.275 0.451 0.000) 1.352 3.655 ( 2.357 -5.994 0.000) 6.440 3.728 ( -1.915 2.062 0.000) 2.815 3.797 ( 3.018 3.496 0.000) 4.618 3.842 ( 2.400 5.456 0.000) 5.960 4.023 ( 9.317 3.236 0.000) 9.862 4.202 ( 0.988 -5.259 0.000) 5.351 4.266 ( 10.356 12.152 0.000) 15.966 4.474 ( -4.295 7.671 0.000) 8.792 4.587 ( -11.378 -5.823 0.000) 12.781 4.806 ( 4.776 5.418 0.000) 7.222 5.074 ( 3.333 2.826 0.000) 4.370 5.258 ( 4.288 -5.599 0.000) 7.053 5.295 ( 5.602 1.772 0.000) 5.876 5.616 ( 0.999 8.403 0.000) 8.462 5.652 ( 9.976 10.868 0.000) 14.752 5.780 ( -8.212 -1.861 0.000) 8.420 5.885 ( 5.479 6.544 0.000) 8.535 6.086 ( 9.782 10.770 0.000) 14.549 6.090 ( 2.967 0.099 0.000) 2.969 6.323 ( -11.084 -12.099 0.000) 16.409 6.703 ( -0.586 0.653 0.000) 0.877 6.778 ( 2.033 1.328 0.000) 2.428 6.971 ( -5.767 -6.279 0.000) 8.525 7.049 ( -8.550 -10.488 0.000) 13.532 7.999 ( 0.086 0.529 0.000) 0.536 8.034 ( -0.651 -1.179 0.000) 1.347 8.545 ( -2.715 -0.790 0.000) 2.828 8.598 ( 1.048 -0.275 0.000) 1.083 8.803 ( 2.213 2.152 0.000) 3.087 8.967 ( -0.379 0.377 0.000) 0.535 9.008 ( -3.241 -1.343 0.000) 3.508 9.040 ( -1.671 -0.764 0.000) 1.838 9.313 ( 5.348 6.079 0.000) 8.097 9.402 ( 4.910 3.923 0.000) 6.284 9.495 ( 2.555 0.173 0.000) 2.561 9.691 ( 4.821 5.538 0.000) 7.343 9.744 ( -3.393 -4.143 0.000) 5.355 9.805 ( 2.544 5.532 0.000) 6.089 9.928 ( 2.851 4.328 0.000) 5.182 10.212 ( -4.030 -3.191 0.000) 5.141 11.738 ( 13.755 4.435 0.000) 14.452 11.841 ( 10.966 -2.830 0.000) 11.325 12.094 ( -3.081 5.307 0.000) 6.136 12.128 ( -3.751 5.751 0.000) 6.866 12.727 ( -0.273 -0.750 0.000) 0.798 12.745 ( -0.149 -0.202 0.000) 0.251 12.755 ( 12.846 15.418 0.000) 20.068 12.852 ( 2.646 4.721 0.000) 5.412 12.986 ( 3.672 4.235 0.000) 5.605 13.113 ( 11.491 14.249 0.000) 18.305 14.213 ( -9.468 -12.334 0.000) 15.549 14.948 ( -25.203 -29.819 0.000) 39.043 15.030 ( -9.723 -11.225 0.000) 14.851 15.056 ( -8.641 -10.023 0.000) 13.234 19.120 ( 2.196 3.095 0.000) 3.794 19.240 ( 2.342 3.161 0.000) 3.934 19.248 ( -0.046 1.491 0.000) 1.492 19.368 ( 0.615 2.156 0.000) 2.242 19.514 ( 4.999 4.503 0.000) 6.728 19.940 ( 9.856 10.404 0.000) 14.331 20.891 ( 18.699 21.707 0.000) 28.650 22.061 ( 0.026 0.261 0.000) 0.262 22.417 ( 1.225 1.737 0.000) 2.125 22.983 ( -7.939 -9.657 0.000) 12.501 23.153 ( -3.909 -4.394 0.000) 5.881 23.485 ( -3.937 -5.540 0.000) 6.796 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -10.312 2.513 0.000) 10.614 1.240 ( 3.097 -3.485 0.000) 4.662 1.411 ( -21.555 -8.794 0.000) 23.280 1.571 ( 10.678 5.199 0.000) 11.876 1.591 ( 13.846 6.432 0.000) 15.267 1.799 ( -2.007 10.853 0.000) 11.037 1.828 ( 6.356 -11.781 0.000) 13.386 1.906 ( 6.847 7.147 0.000) 9.897 1.972 ( -2.892 5.117 0.000) 5.878 2.111 ( -3.728 -3.025 0.000) 4.801 2.268 ( 1.200 3.567 0.000) 3.763 2.343 ( -0.169 -4.734 0.000) 4.737 2.424 ( -11.874 -9.747 0.000) 15.362 2.462 ( -5.350 -3.672 0.000) 6.489 2.519 ( 4.128 5.391 0.000) 6.791 2.736 ( -2.082 -6.417 0.000) 6.746 2.777 ( -3.060 -4.058 0.000) 5.082 2.884 ( -4.447 0.389 0.000) 4.464 2.887 ( -3.628 -4.350 0.000) 5.664 3.086 ( 6.343 -2.466 0.000) 6.806 3.259 ( -6.261 -0.831 0.000) 6.315 3.389 ( -2.631 -4.086 0.000) 4.860 3.435 ( 0.490 1.747 0.000) 1.814 3.539 ( -0.797 0.647 0.000) 1.026 3.732 ( -1.854 4.447 0.000) 4.818 3.784 ( 7.554 0.262 0.000) 7.559 4.021 ( 9.354 13.420 0.000) 16.358 4.092 ( 8.928 8.264 0.000) 12.165 4.146 ( 8.275 1.737 0.000) 8.456 4.233 ( -13.139 -1.999 0.000) 13.290 4.237 ( 8.852 3.593 0.000) 9.554 4.500 ( 0.376 11.007 0.000) 11.013 4.606 ( 7.951 3.788 0.000) 8.807 4.952 ( 3.317 6.467 0.000) 7.268 5.167 ( 4.130 3.707 0.000) 5.550 5.290 ( 5.861 -5.932 0.000) 8.339 5.414 ( 6.582 0.904 0.000) 6.644 5.615 ( -9.832 0.310 0.000) 9.837 5.687 ( -0.538 6.029 0.000) 6.053 5.863 ( 1.497 5.796 0.000) 5.986 5.944 ( -8.572 -4.710 0.000) 9.781 6.067 ( 1.508 -1.791 0.000) 2.342 6.124 ( 3.541 -4.035 0.000) 5.369 6.331 ( 7.506 9.502 0.000) 12.109 6.695 ( -0.653 0.284 0.000) 0.713 6.777 ( -8.271 -8.890 0.000) 12.143 6.817 ( 0.844 0.767 0.000) 1.140 6.817 ( -8.411 -6.223 0.000) 10.462 8.018 ( 0.425 1.784 0.000) 1.834 8.041 ( 0.337 1.438 0.000) 1.477 8.496 ( -2.862 0.607 0.000) 2.926 8.631 ( 1.863 1.618 0.000) 2.468 8.840 ( 0.424 0.228 0.000) 0.481 8.944 ( -2.708 -0.574 0.000) 2.768 8.959 ( -0.891 0.622 0.000) 1.087 9.013 ( -1.636 0.771 0.000) 1.809 9.438 ( 4.210 3.170 0.000) 5.270 9.495 ( 2.566 1.954 0.000) 3.226 9.518 ( 2.115 -2.010 0.000) 2.918 9.656 ( -1.885 -4.086 0.000) 4.500 9.805 ( 2.014 5.948 0.000) 6.280 9.953 ( 6.613 5.418 0.000) 8.549 10.024 ( 3.977 3.585 0.000) 5.354 10.134 ( -2.919 0.845 0.000) 3.039 11.818 ( 4.611 -14.891 0.000) 15.589 11.849 ( 3.579 -15.898 0.000) 16.296 12.195 ( 2.518 12.769 0.000) 13.015 12.223 ( 2.092 12.557 0.000) 12.730 12.721 ( 0.473 -0.775 0.000) 0.908 12.742 ( -0.426 0.516 0.000) 0.669 12.956 ( 2.560 6.472 0.000) 6.960 13.067 ( 2.152 3.141 0.000) 3.807 13.123 ( 12.732 15.132 0.000) 19.776 13.430 ( 10.465 12.644 0.000) 16.413 13.961 ( -6.170 -11.429 0.000) 12.988 14.374 ( -16.795 -18.508 0.000) 24.992 14.740 ( -11.491 -11.145 0.000) 16.008 14.810 ( -9.283 -9.181 0.000) 13.056 19.180 ( 0.637 3.640 0.000) 3.695 19.267 ( 0.677 1.981 0.000) 2.094 19.299 ( 0.394 3.790 0.000) 3.810 19.408 ( 0.992 3.217 0.000) 3.367 19.614 ( 3.465 1.386 0.000) 3.732 20.160 ( 7.677 4.715 0.000) 9.009 21.331 ( 14.382 14.211 0.000) 20.219 22.063 ( -0.690 0.844 0.000) 1.090 22.469 ( 2.347 2.969 0.000) 3.785 22.747 ( -8.344 -10.296 0.000) 13.252 23.064 ( -3.408 -1.738 0.000) 3.825 23.361 ( -3.269 -6.934 0.000) 7.666 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -6.565 6.892 0.000) 9.518 0.944 ( -21.163 -7.848 0.000) 22.572 1.174 ( -4.077 -2.447 0.000) 4.755 1.687 ( 5.522 -6.394 0.000) 8.449 1.778 ( 1.600 1.862 0.000) 2.455 1.826 ( -1.700 7.555 0.000) 7.744 1.877 ( 6.700 -1.346 0.000) 6.834 2.018 ( -3.511 0.581 0.000) 3.559 2.023 ( 3.449 2.402 0.000) 4.202 2.064 ( 4.926 4.199 0.000) 6.473 2.230 ( -4.147 -3.161 0.000) 5.215 2.308 ( 1.125 -4.375 0.000) 4.517 2.375 ( -1.516 -6.309 0.000) 6.489 2.381 ( 6.316 2.170 0.000) 6.678 2.537 ( -3.417 0.089 0.000) 3.418 2.645 ( -1.508 -6.081 0.000) 6.265 2.710 ( -1.534 2.236 0.000) 2.712 2.817 ( -3.400 0.598 0.000) 3.452 2.855 ( 1.251 -5.633 0.000) 5.770 3.100 ( 3.457 -9.738 0.000) 10.334 3.163 ( -4.719 -1.523 0.000) 4.959 3.348 ( -3.449 12.557 0.000) 13.022 3.484 ( 4.434 0.355 0.000) 4.448 3.574 ( -0.571 7.010 0.000) 7.033 3.759 ( 1.273 2.962 0.000) 3.224 3.771 ( -7.572 -0.656 0.000) 7.600 4.018 ( -1.288 -6.437 0.000) 6.564 4.078 ( -1.700 -1.611 0.000) 2.342 4.291 ( -3.642 8.513 0.000) 9.259 4.330 ( 8.955 9.195 0.000) 12.835 4.613 ( 12.381 7.091 0.000) 14.268 4.664 ( -0.632 -4.005 0.000) 4.055 4.705 ( 14.088 9.864 0.000) 17.198 5.013 ( -2.326 4.583 0.000) 5.140 5.219 ( -3.053 -1.313 0.000) 3.324 5.343 ( 4.902 -0.610 0.000) 4.940 5.460 ( -1.774 -3.212 0.000) 3.670 5.491 ( -6.023 1.264 0.000) 6.154 5.694 ( -4.539 2.678 0.000) 5.270 5.714 ( -4.941 1.471 0.000) 5.155 5.848 ( -2.268 -0.680 0.000) 2.368 6.126 ( 2.815 -6.350 0.000) 6.947 6.218 ( 7.509 2.881 0.000) 8.042 6.502 ( 4.202 5.098 0.000) 6.606 6.619 ( -2.516 -2.832 0.000) 3.788 6.637 ( -6.915 -4.330 0.000) 8.159 6.686 ( -1.934 2.112 0.000) 2.864 6.812 ( -0.361 -2.088 0.000) 2.119 8.032 ( -0.621 1.206 0.000) 1.356 8.060 ( -0.480 2.347 0.000) 2.396 8.469 ( -2.046 2.555 0.000) 3.273 8.678 ( 0.396 3.181 0.000) 3.206 8.820 ( -0.932 -1.378 0.000) 1.664 8.924 ( -0.150 0.368 0.000) 0.397 8.957 ( -0.549 1.594 0.000) 1.686 9.000 ( -1.558 2.050 0.000) 2.575 9.500 ( 1.458 -0.412 0.000) 1.515 9.508 ( -1.499 -0.092 0.000) 1.502 9.533 ( 2.238 -2.533 0.000) 3.380 9.628 ( 2.228 -2.977 0.000) 3.718 9.873 ( 0.045 3.234 0.000) 3.235 9.991 ( -1.772 0.466 0.000) 1.832 10.150 ( 3.789 4.745 0.000) 6.072 10.175 ( 1.179 7.089 0.000) 7.187 11.725 ( 4.558 -17.169 0.000) 17.763 11.743 ( 4.241 -17.352 0.000) 17.863 12.324 ( 0.329 7.810 0.000) 7.817 12.353 ( 0.560 8.137 0.000) 8.156 12.724 ( 0.906 -1.322 0.000) 1.603 12.743 ( -0.968 2.085 0.000) 2.299 13.015 ( -1.333 3.819 0.000) 4.046 13.140 ( 1.118 5.064 0.000) 5.186 13.413 ( 5.568 10.398 0.000) 11.795 13.655 ( 3.431 7.747 0.000) 8.472 13.820 ( 1.107 -8.970 0.000) 9.038 14.047 ( -5.204 -10.491 0.000) 11.711 14.492 ( -5.969 -6.479 0.000) 8.809 14.613 ( -4.380 -5.699 0.000) 7.188 19.200 ( -1.729 3.032 0.000) 3.490 19.306 ( 0.706 2.544 0.000) 2.640 19.324 ( -1.623 3.975 0.000) 4.293 19.446 ( -0.429 2.835 0.000) 2.867 19.653 ( 1.499 -1.383 0.000) 2.039 20.275 ( 3.694 -0.255 0.000) 3.703 21.633 ( 7.500 9.246 0.000) 11.906 22.036 ( -3.518 0.210 0.000) 3.525 22.536 ( 1.307 3.424 0.000) 3.665 22.556 ( -2.305 -8.150 0.000) 8.470 23.001 ( -2.884 -0.516 0.000) 2.930 23.273 ( 0.867 -6.013 0.000) 6.075 ======================= Grid point 16 (11/36) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -8.964 1.659 0.000) 9.116 0.830 ( 11.929 7.547 0.000) 14.116 1.185 ( 4.578 4.883 0.000) 6.693 1.686 ( 1.945 -7.194 0.000) 7.452 1.792 ( -2.504 7.298 0.000) 7.716 1.895 ( 2.543 4.418 0.000) 5.098 1.981 ( 4.820 1.823 0.000) 5.153 2.027 ( -5.249 6.349 0.000) 8.238 2.109 ( 0.650 -5.955 0.000) 5.990 2.111 ( 3.644 3.288 0.000) 4.908 2.130 ( -2.764 -3.831 0.000) 4.724 2.277 ( 1.073 -5.938 0.000) 6.034 2.279 ( 0.514 -6.021 0.000) 6.042 2.351 ( -4.682 -6.721 0.000) 8.191 2.500 ( -4.845 0.036 0.000) 4.845 2.637 ( 4.053 0.554 0.000) 4.091 2.750 ( 2.459 2.855 0.000) 3.768 2.824 ( 1.631 3.947 0.000) 4.271 2.831 ( 4.648 -3.445 0.000) 5.786 3.064 ( 4.753 -10.381 0.000) 11.417 3.129 ( 4.353 -0.458 0.000) 4.377 3.366 ( -9.616 10.802 0.000) 14.462 3.610 ( -2.573 5.670 0.000) 6.226 3.626 ( -5.866 3.405 0.000) 6.782 3.688 ( 10.160 3.688 0.000) 10.809 3.808 ( 0.267 2.396 0.000) 2.410 3.993 ( 3.791 -2.574 0.000) 4.582 4.062 ( 0.683 -1.513 0.000) 1.660 4.263 ( -8.438 5.167 0.000) 9.895 4.311 ( -12.666 -3.192 0.000) 13.062 4.649 ( -10.245 -5.208 0.000) 11.493 4.658 ( 3.454 -2.741 0.000) 4.409 4.787 ( -12.944 -3.500 0.000) 13.409 5.004 ( -1.495 4.762 0.000) 4.991 5.142 ( 0.744 -0.794 0.000) 1.088 5.385 ( -1.870 -4.058 0.000) 4.468 5.430 ( 0.666 -3.322 0.000) 3.388 5.480 ( 3.333 7.899 0.000) 8.574 5.670 ( 0.732 5.983 0.000) 6.028 5.733 ( 0.278 3.805 0.000) 3.815 5.852 ( 1.918 1.925 0.000) 2.717 6.102 ( 2.284 -7.159 0.000) 7.515 6.260 ( -4.659 -2.507 0.000) 5.291 6.522 ( -5.359 -0.593 0.000) 5.392 6.574 ( 4.537 0.047 0.000) 4.537 6.656 ( 5.750 3.218 0.000) 6.590 6.691 ( -0.361 3.999 0.000) 4.015 6.788 ( 0.603 -2.822 0.000) 2.886 8.025 ( -1.202 0.743 0.000) 1.413 8.062 ( -1.626 1.637 0.000) 2.307 8.478 ( -0.603 3.589 0.000) 3.639 8.674 ( -3.254 0.958 0.000) 3.392 8.824 ( 1.883 0.121 0.000) 1.887 8.932 ( 0.288 1.241 0.000) 1.274 8.969 ( -0.434 2.226 0.000) 2.268 9.005 ( -0.592 2.767 0.000) 2.829 9.482 ( -0.547 -1.101 0.000) 1.230 9.484 ( -1.160 -2.942 0.000) 3.162 9.530 ( 0.369 -2.976 0.000) 2.999 9.644 ( 2.243 -1.811 0.000) 2.883 9.841 ( -3.873 -0.990 0.000) 3.997 10.016 ( 1.963 2.753 0.000) 3.381 10.179 ( -5.486 4.829 0.000) 7.308 10.221 ( -3.356 3.249 0.000) 4.671 11.676 ( 8.699 -15.420 0.000) 17.704 11.693 ( 8.855 -15.176 0.000) 17.570 12.350 ( -4.238 4.510 0.000) 6.189 12.376 ( -4.965 4.437 0.000) 6.658 12.725 ( 0.695 -1.196 0.000) 1.383 12.743 ( -1.245 1.662 0.000) 2.077 13.019 ( -2.301 3.431 0.000) 4.131 13.137 ( -5.287 1.275 0.000) 5.439 13.418 ( -11.680 0.716 0.000) 11.702 13.657 ( -8.153 1.031 0.000) 8.218 13.821 ( 7.293 -5.372 0.000) 9.058 14.046 ( 11.641 -0.814 0.000) 11.670 14.491 ( 8.506 1.848 0.000) 8.705 14.612 ( 7.117 0.886 0.000) 7.171 19.191 ( -2.231 2.167 0.000) 3.110 19.318 ( -1.918 1.930 0.000) 2.721 19.326 ( -2.452 3.544 0.000) 4.310 19.438 ( -2.915 1.160 0.000) 3.137 19.645 ( 0.022 -2.670 0.000) 2.670 20.277 ( -1.523 -3.238 0.000) 3.578 21.656 ( -11.214 -0.429 0.000) 11.222 22.010 ( 1.155 1.502 0.000) 1.894 22.549 ( -3.018 1.477 0.000) 3.360 22.561 ( 8.299 -1.660 0.000) 8.464 22.981 ( 1.038 0.553 0.000) 1.176 23.283 ( 5.181 -2.805 0.000) 5.891 ======================= Grid point 17 (12/36) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 3.635 4.913 0.000) 6.112 1.193 ( 16.646 9.674 0.000) 19.253 1.341 ( 7.925 1.630 0.000) 8.090 1.562 ( -10.472 -7.062 0.000) 12.630 1.701 ( -16.470 -2.925 0.000) 16.727 1.822 ( -9.193 -3.964 0.000) 10.011 1.946 ( -9.166 2.565 0.000) 9.518 2.012 ( -0.574 -4.420 0.000) 4.457 2.047 ( 4.805 1.064 0.000) 4.922 2.161 ( -3.003 2.655 0.000) 4.008 2.197 ( 1.081 -6.898 0.000) 6.982 2.278 ( 11.962 4.323 0.000) 12.719 2.302 ( -0.750 6.195 0.000) 6.240 2.359 ( 10.571 1.830 0.000) 10.728 2.421 ( 0.577 -2.297 0.000) 2.369 2.754 ( 7.443 1.948 0.000) 7.693 2.832 ( 4.543 0.620 0.000) 4.585 2.900 ( 1.182 4.776 0.000) 4.920 2.947 ( 9.202 2.042 0.000) 9.426 3.066 ( 5.059 -6.713 0.000) 8.406 3.228 ( -2.019 2.229 0.000) 3.008 3.329 ( 4.783 3.202 0.000) 5.756 3.559 ( -3.428 1.384 0.000) 3.697 3.595 ( -3.647 0.706 0.000) 3.715 3.736 ( -4.625 -10.383 0.000) 11.367 3.832 ( -0.151 4.162 0.000) 4.165 3.972 ( -11.783 0.753 0.000) 11.807 4.026 ( -13.482 -2.754 0.000) 13.761 4.052 ( -3.097 -5.130 0.000) 5.992 4.265 ( -15.882 -7.340 0.000) 17.496 4.268 ( 7.409 11.420 0.000) 13.613 4.595 ( -6.172 -6.374 0.000) 8.872 4.669 ( -5.222 5.674 0.000) 7.711 4.931 ( -11.009 -0.690 0.000) 11.030 5.084 ( -2.659 -3.089 0.000) 4.076 5.294 ( -0.443 -8.179 0.000) 8.191 5.376 ( -2.467 -3.816 0.000) 4.544 5.647 ( 5.194 9.691 0.000) 10.995 5.736 ( -3.406 2.322 0.000) 4.122 5.781 ( -1.173 2.720 0.000) 2.963 5.971 ( 6.903 5.178 0.000) 8.629 6.070 ( 1.227 -5.618 0.000) 5.750 6.100 ( -4.638 -3.284 0.000) 5.683 6.358 ( -11.484 -2.430 0.000) 11.738 6.724 ( 0.451 2.032 0.000) 2.081 6.754 ( 13.359 2.763 0.000) 13.641 6.770 ( -0.680 -1.472 0.000) 1.621 6.820 ( 8.871 4.076 0.000) 9.762 8.010 ( -1.160 0.538 0.000) 1.278 8.040 ( -1.943 0.284 0.000) 1.964 8.513 ( 0.839 3.236 0.000) 3.344 8.619 ( -2.530 -1.273 0.000) 2.833 8.840 ( -0.451 -0.474 0.000) 0.654 8.967 ( 1.651 2.656 0.000) 3.127 8.978 ( -0.774 1.396 0.000) 1.597 9.028 ( 0.427 2.097 0.000) 2.140 9.414 ( -4.157 -2.433 0.000) 4.817 9.457 ( -1.539 -1.708 0.000) 2.299 9.499 ( -0.334 -2.804 0.000) 2.823 9.676 ( 3.291 -0.286 0.000) 3.304 9.763 ( -4.293 -0.781 0.000) 4.363 10.034 ( -3.901 -2.217 0.000) 4.487 10.079 ( -9.861 1.784 0.000) 10.021 10.166 ( -1.485 2.013 0.000) 2.502 11.707 ( 8.366 -9.842 0.000) 12.917 11.730 ( 9.131 -10.257 0.000) 13.733 12.277 ( -7.942 2.480 0.000) 8.321 12.288 ( -9.239 2.710 0.000) 9.628 12.726 ( 0.699 -0.836 0.000) 1.090 12.738 ( -0.477 0.655 0.000) 0.811 12.964 ( -7.382 1.211 0.000) 7.481 13.059 ( -3.381 -0.475 0.000) 3.414 13.123 ( -20.101 -3.551 0.000) 20.412 13.436 ( -16.185 -2.707 0.000) 16.410 13.962 ( 12.898 -0.364 0.000) 12.904 14.373 ( 24.536 5.306 0.000) 25.103 14.738 ( 15.451 4.375 0.000) 16.058 14.810 ( 12.661 3.466 0.000) 13.127 19.165 ( -2.885 0.944 0.000) 3.036 19.288 ( -2.889 0.921 0.000) 3.033 19.305 ( -3.495 1.667 0.000) 3.872 19.388 ( -3.201 0.487 0.000) 3.238 19.601 ( -2.615 -2.565 0.000) 3.663 20.163 ( -7.890 -4.241 0.000) 8.957 21.351 ( -20.410 -5.371 0.000) 21.105 22.046 ( 0.742 1.110 0.000) 1.335 22.485 ( -4.245 -0.447 0.000) 4.269 22.750 ( 12.811 2.061 0.000) 12.976 23.040 ( 4.249 1.822 0.000) 4.623 23.374 ( 7.057 -0.432 0.000) 7.070 ======================= Grid point 18 (13/36) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 6.913 7.786 0.000) 10.412 1.212 ( -21.009 -4.303 0.000) 21.445 1.299 ( -22.163 -9.477 0.000) 24.105 1.311 ( -0.392 -13.486 0.000) 13.492 1.545 ( 5.721 9.947 0.000) 11.475 1.658 ( -6.915 -3.571 0.000) 7.783 1.777 ( -13.360 3.648 0.000) 13.849 1.953 ( -4.421 1.357 0.000) 4.625 2.092 ( -5.399 -0.108 0.000) 5.401 2.096 ( 0.134 -3.863 0.000) 3.866 2.228 ( -1.201 1.406 0.000) 1.850 2.333 ( 1.571 0.669 0.000) 1.708 2.419 ( -3.057 -0.554 0.000) 3.107 2.509 ( 7.102 5.118 0.000) 8.754 2.557 ( 7.958 1.566 0.000) 8.110 2.860 ( -1.841 -1.554 0.000) 2.409 2.870 ( -1.343 1.559 0.000) 2.058 2.934 ( 6.075 0.454 0.000) 6.091 3.086 ( 2.792 -2.891 0.000) 4.019 3.131 ( 10.869 -0.807 0.000) 10.899 3.195 ( -1.133 5.019 0.000) 5.145 3.478 ( 2.685 0.542 0.000) 2.739 3.527 ( 0.377 2.471 0.000) 2.499 3.547 ( 4.606 -3.197 0.000) 5.607 3.571 ( 0.207 -0.433 0.000) 0.480 3.786 ( -2.951 -0.159 0.000) 2.955 3.838 ( -5.214 0.507 0.000) 5.238 3.867 ( 0.885 -4.516 0.000) 4.602 3.928 ( -9.449 -1.528 0.000) 9.571 4.152 ( 2.822 1.413 0.000) 3.156 4.279 ( -16.673 -3.752 0.000) 17.090 4.597 ( 11.345 6.625 0.000) 13.138 4.649 ( -7.854 -9.908 0.000) 12.644 4.713 ( -5.725 9.196 0.000) 10.833 5.035 ( -2.819 0.449 0.000) 2.854 5.243 ( 2.613 -5.717 0.000) 6.286 5.292 ( -3.533 -2.774 0.000) 4.491 5.626 ( -14.599 -1.484 0.000) 14.674 5.672 ( -6.242 -0.003 0.000) 6.242 5.808 ( 5.335 5.035 0.000) 7.336 5.878 ( -9.939 -1.584 0.000) 10.065 6.020 ( -5.820 -0.939 0.000) 5.895 6.132 ( -9.617 -3.926 0.000) 10.388 6.314 ( 16.152 4.000 0.000) 16.640 6.732 ( -1.826 -1.575 0.000) 2.411 6.744 ( -0.239 1.641 0.000) 1.658 6.970 ( 8.535 1.830 0.000) 8.728 7.040 ( 13.500 2.743 0.000) 13.776 8.000 ( -0.489 0.211 0.000) 0.532 8.028 ( 1.473 0.305 0.000) 1.504 8.562 ( 1.722 2.220 0.000) 2.809 8.582 ( -0.101 -1.361 0.000) 1.365 8.803 ( -2.949 -0.874 0.000) 3.076 8.971 ( -0.692 0.189 0.000) 0.718 9.021 ( 2.226 1.400 0.000) 2.629 9.055 ( 1.470 0.266 0.000) 1.494 9.300 ( -7.668 -0.863 0.000) 7.716 9.388 ( -5.043 -1.437 0.000) 5.243 9.474 ( -1.196 -0.787 0.000) 1.432 9.678 ( -5.455 -0.641 0.000) 5.493 9.748 ( 4.895 0.584 0.000) 4.929 9.882 ( -7.361 -5.106 0.000) 8.958 9.927 ( -7.552 0.616 0.000) 7.577 10.224 ( 4.410 1.214 0.000) 4.574 11.679 ( -7.238 -4.472 0.000) 8.508 11.747 ( -0.821 -3.332 0.000) 3.432 12.158 ( -5.729 -0.176 0.000) 5.732 12.182 ( -4.113 0.976 0.000) 4.227 12.731 ( 0.688 -0.487 0.000) 0.843 12.742 ( 0.309 0.292 0.000) 0.425 12.748 ( -20.000 -2.998 0.000) 20.223 12.854 ( -5.572 -0.038 0.000) 5.572 12.984 ( -5.347 -0.918 0.000) 5.425 13.116 ( -18.269 -3.039 0.000) 18.520 14.213 ( 15.382 2.021 0.000) 15.515 14.949 ( 38.434 6.883 0.000) 39.045 15.029 ( 14.608 2.861 0.000) 14.885 15.056 ( 13.009 2.442 0.000) 13.236 19.115 ( -3.462 -0.045 0.000) 3.463 19.241 ( -4.141 -0.624 0.000) 4.188 19.255 ( -1.713 0.349 0.000) 1.748 19.358 ( -1.662 1.246 0.000) 2.078 19.507 ( -6.122 -1.708 0.000) 6.356 19.942 ( -13.987 -3.487 0.000) 14.415 20.897 ( -28.530 -5.741 0.000) 29.102 22.058 ( 0.067 0.340 0.000) 0.346 22.423 ( -2.452 -0.594 0.000) 2.523 22.983 ( 12.288 2.024 0.000) 12.454 23.145 ( 6.293 1.694 0.000) 6.517 23.489 ( 6.477 0.385 0.000) 6.489 ======================= Grid point 23 (14/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 8.398 -7.615 0.000) 11.336 1.220 ( -6.408 2.830 0.000) 7.005 1.438 ( 2.956 -11.529 0.000) 11.902 1.512 ( 5.707 1.813 0.000) 5.988 1.548 ( 3.276 16.825 0.000) 17.141 1.818 ( -13.807 0.189 0.000) 13.809 1.819 ( 7.697 9.059 0.000) 11.887 1.963 ( 1.626 9.469 0.000) 9.607 2.087 ( -3.460 2.673 0.000) 4.372 2.104 ( 0.537 -3.933 0.000) 3.970 2.278 ( 2.642 -5.119 0.000) 5.760 2.335 ( -2.098 5.876 0.000) 6.239 2.404 ( -0.945 -13.828 0.000) 13.861 2.427 ( -0.794 -12.242 0.000) 12.268 2.442 ( 5.922 -1.698 0.000) 6.161 2.762 ( -5.927 -5.634 0.000) 8.178 2.819 ( -3.964 -2.217 0.000) 4.542 2.933 ( -7.110 -6.535 0.000) 9.657 2.939 ( -5.708 -4.205 0.000) 7.090 2.981 ( 2.723 -0.815 0.000) 2.842 3.271 ( -0.767 -6.135 0.000) 6.183 3.417 ( 5.042 -0.015 0.000) 5.042 3.459 ( -6.441 5.618 0.000) 8.547 3.573 ( -0.076 4.233 0.000) 4.234 3.680 ( 6.414 4.676 0.000) 7.938 3.839 ( -2.863 4.150 0.000) 5.042 3.996 ( 7.535 10.292 0.000) 12.756 4.006 ( 13.227 16.694 0.000) 21.299 4.054 ( 1.510 -4.288 0.000) 4.546 4.168 ( 5.151 11.518 0.000) 12.617 4.438 ( -10.172 0.467 0.000) 10.182 4.484 ( 8.115 -2.268 0.000) 8.426 4.651 ( -3.515 7.687 0.000) 8.452 4.943 ( 6.815 9.188 0.000) 11.440 5.122 ( 6.094 2.007 0.000) 6.416 5.190 ( 0.390 1.022 0.000) 1.094 5.330 ( 2.165 2.396 0.000) 3.229 5.741 ( 1.113 4.271 0.000) 4.414 5.750 ( -3.847 -2.066 0.000) 4.367 5.847 ( 5.738 4.970 0.000) 7.591 6.006 ( 2.640 8.353 0.000) 8.761 6.017 ( 0.658 -4.733 0.000) 4.779 6.067 ( -7.858 -13.345 0.000) 15.486 6.326 ( 5.716 11.399 0.000) 12.752 6.716 ( -1.269 0.763 0.000) 1.481 6.793 ( 2.398 -0.102 0.000) 2.400 6.793 ( -5.859 -12.167 0.000) 13.504 6.859 ( -4.977 -8.379 0.000) 9.746 8.028 ( 1.643 1.945 0.000) 2.546 8.038 ( 0.839 1.483 0.000) 1.703 8.544 ( -1.248 0.306 0.000) 1.285 8.606 ( 2.181 1.729 0.000) 2.783 8.835 ( 0.669 1.055 0.000) 1.250 8.984 ( -0.245 1.442 0.000) 1.463 8.986 ( -2.131 -1.278 0.000) 2.485 9.044 ( -0.312 0.933 0.000) 0.984 9.403 ( 3.111 3.084 0.000) 4.380 9.456 ( 3.027 1.686 0.000) 3.465 9.472 ( 0.202 -1.287 0.000) 1.303 9.663 ( -3.275 -3.973 0.000) 5.148 9.781 ( 4.969 3.300 0.000) 5.965 9.972 ( 0.786 9.513 0.000) 9.545 10.056 ( 1.572 9.111 0.000) 9.246 10.180 ( -0.835 0.833 0.000) 1.180 11.646 ( -1.273 -10.060 0.000) 10.140 11.667 ( -1.380 -12.084 0.000) 12.162 12.271 ( 2.046 9.087 0.000) 9.314 12.294 ( 2.758 8.964 0.000) 9.379 12.714 ( -0.630 -0.687 0.000) 0.932 12.747 ( 0.518 0.638 0.000) 0.821 12.977 ( 4.246 8.239 0.000) 9.269 13.059 ( 2.360 3.212 0.000) 3.985 13.091 ( 10.920 18.850 0.000) 21.785 13.408 ( 8.831 15.838 0.000) 18.134 13.953 ( -8.259 -14.178 0.000) 16.408 14.425 ( -14.074 -24.403 0.000) 28.170 14.782 ( -8.099 -14.184 0.000) 16.334 14.844 ( -6.800 -11.764 0.000) 13.588 19.186 ( 2.948 3.560 0.000) 4.622 19.287 ( 0.228 2.670 0.000) 2.680 19.321 ( 2.513 4.956 0.000) 5.556 19.408 ( 2.299 2.085 0.000) 3.103 19.579 ( 2.042 2.166 0.000) 2.977 20.115 ( 4.105 7.428 0.000) 8.487 21.287 ( 10.442 19.687 0.000) 22.285 22.066 ( 0.830 0.120 0.000) 0.838 22.473 ( 1.646 4.252 0.000) 4.559 22.768 ( -7.414 -12.605 0.000) 14.624 23.074 ( -0.924 -3.870 0.000) 3.979 23.358 ( -5.034 -7.450 0.000) 8.991 ======================= Grid point 24 (15/36) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -0.098 1.962 0.000) 1.965 1.088 ( -8.274 -10.805 0.000) 13.609 1.231 ( -7.635 -9.608 0.000) 12.272 1.528 ( 0.438 -7.527 0.000) 7.540 1.723 ( 3.825 6.225 0.000) 7.307 1.774 ( 3.948 4.545 0.000) 6.020 1.948 ( 0.526 -0.913 0.000) 1.054 2.036 ( -2.299 7.669 0.000) 8.006 2.045 ( -2.751 1.221 0.000) 3.010 2.092 ( 0.592 2.453 0.000) 2.524 2.249 ( -2.749 -6.036 0.000) 6.632 2.254 ( 0.831 -3.707 0.000) 3.799 2.329 ( 0.170 -8.851 0.000) 8.853 2.333 ( 0.576 -0.535 0.000) 0.786 2.564 ( 2.821 3.650 0.000) 4.613 2.630 ( -4.298 -2.862 0.000) 5.164 2.746 ( -1.633 -0.220 0.000) 1.648 2.809 ( -1.700 -5.102 0.000) 5.378 2.855 ( -0.693 -3.726 0.000) 3.790 2.979 ( 0.482 -5.667 0.000) 5.687 3.205 ( 0.907 -2.150 0.000) 2.334 3.397 ( -3.401 4.896 0.000) 5.961 3.549 ( 0.995 7.919 0.000) 7.982 3.629 ( 1.375 6.911 0.000) 7.046 3.803 ( 3.658 2.084 0.000) 4.210 3.830 ( -3.201 3.926 0.000) 5.066 3.959 ( -1.115 -7.740 0.000) 7.820 4.197 ( -8.993 2.494 0.000) 9.333 4.270 ( 5.277 6.253 0.000) 8.182 4.370 ( 5.051 10.985 0.000) 12.091 4.477 ( 15.517 17.033 0.000) 23.042 4.554 ( 5.376 -9.486 0.000) 10.904 4.685 ( -0.105 6.874 0.000) 6.875 5.085 ( 1.337 7.486 0.000) 7.605 5.217 ( 1.683 0.747 0.000) 1.842 5.278 ( 5.066 6.522 0.000) 8.258 5.410 ( 4.696 -1.285 0.000) 4.869 5.644 ( -8.739 2.163 0.000) 9.003 5.781 ( -3.023 -0.672 0.000) 3.097 5.801 ( -4.387 -2.239 0.000) 4.925 5.892 ( -3.741 -2.299 0.000) 4.391 5.981 ( 3.754 -10.249 0.000) 10.915 6.158 ( 4.744 7.772 0.000) 9.105 6.495 ( 3.854 6.881 0.000) 7.887 6.619 ( -2.863 -6.890 0.000) 7.461 6.696 ( -6.012 -6.460 0.000) 8.825 6.715 ( -0.010 1.238 0.000) 1.238 6.802 ( -0.299 -1.768 0.000) 1.793 8.063 ( -0.420 2.545 0.000) 2.580 8.077 ( 1.341 2.215 0.000) 2.590 8.534 ( -1.796 2.793 0.000) 3.320 8.678 ( 3.201 3.528 0.000) 4.764 8.837 ( -1.193 -0.492 0.000) 1.290 8.939 ( -1.899 -0.248 0.000) 1.915 8.994 ( -0.876 2.889 0.000) 3.019 9.055 ( -1.156 3.282 0.000) 3.479 9.459 ( 2.698 -2.262 0.000) 3.521 9.465 ( 1.216 -1.490 0.000) 1.923 9.514 ( 2.597 -0.081 0.000) 2.598 9.574 ( -2.297 -4.080 0.000) 4.683 9.880 ( 3.241 2.097 0.000) 3.861 10.021 ( -1.415 0.098 0.000) 1.418 10.174 ( 1.991 13.000 0.000) 13.152 10.258 ( 1.457 11.251 0.000) 11.345 11.491 ( 0.395 -18.558 0.000) 18.562 11.501 ( 0.760 -19.538 0.000) 19.552 12.381 ( 1.441 6.729 0.000) 6.881 12.410 ( 1.616 7.020 0.000) 7.204 12.701 ( 0.165 -1.162 0.000) 1.173 12.772 ( 0.459 2.472 0.000) 2.515 13.090 ( -0.985 6.084 0.000) 6.163 13.162 ( 4.655 8.421 0.000) 9.622 13.423 ( 8.361 15.525 0.000) 17.633 13.671 ( 5.911 11.415 0.000) 12.854 13.713 ( -3.178 -13.923 0.000) 14.281 14.032 ( -9.271 -17.204 0.000) 19.542 14.525 ( -7.323 -10.590 0.000) 12.875 14.629 ( -6.130 -9.551 0.000) 11.349 19.262 ( 0.395 4.563 0.000) 4.580 19.315 ( 0.566 2.926 0.000) 2.980 19.395 ( -0.271 5.775 0.000) 5.781 19.468 ( 1.695 2.863 0.000) 3.327 19.610 ( 1.418 -1.741 0.000) 2.245 20.213 ( 3.127 0.918 0.000) 3.258 21.614 ( 8.697 15.444 0.000) 17.724 22.079 ( -0.330 0.608 0.000) 0.692 22.519 ( -6.471 -13.388 0.000) 14.870 22.555 ( 2.025 6.004 0.000) 6.337 23.037 ( -1.185 -1.254 0.000) 1.726 23.203 ( -2.896 -9.225 0.000) 9.669 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -8.068 -7.471 0.000) 10.996 0.834 ( -5.740 12.059 0.000) 13.356 1.160 ( 1.850 0.569 0.000) 1.935 1.496 ( 7.740 -12.129 0.000) 14.388 1.794 ( 2.993 0.727 0.000) 3.080 1.898 ( 5.673 1.592 0.000) 5.892 1.930 ( 2.725 -4.225 0.000) 5.028 2.044 ( 3.285 -2.103 0.000) 3.901 2.047 ( -3.016 6.039 0.000) 6.750 2.135 ( -0.584 2.669 0.000) 2.732 2.208 ( -2.445 0.813 0.000) 2.576 2.229 ( -3.221 -4.772 0.000) 5.758 2.234 ( 0.008 -2.615 0.000) 2.615 2.312 ( 0.341 -5.177 0.000) 5.188 2.589 ( 1.443 0.069 0.000) 1.445 2.626 ( -1.931 6.516 0.000) 6.796 2.733 ( 0.213 -5.166 0.000) 5.170 2.753 ( 1.479 -0.254 0.000) 1.501 2.850 ( 0.860 2.904 0.000) 3.029 2.904 ( -0.423 -7.766 0.000) 7.778 3.153 ( -6.309 1.931 0.000) 6.598 3.519 ( 6.526 3.633 0.000) 7.469 3.601 ( 0.154 4.547 0.000) 4.550 3.710 ( -1.962 5.547 0.000) 5.884 3.820 ( -8.881 9.380 0.000) 12.918 3.824 ( 0.289 2.749 0.000) 2.764 3.901 ( 2.119 -5.083 0.000) 5.507 4.047 ( -1.923 -0.404 0.000) 1.965 4.426 ( -1.225 1.553 0.000) 1.978 4.463 ( -5.916 9.167 0.000) 10.910 4.502 ( 6.011 -12.468 0.000) 13.841 4.684 ( 0.951 1.644 0.000) 1.899 4.837 ( 4.660 0.031 0.000) 4.660 5.106 ( -5.273 2.924 0.000) 6.030 5.187 ( -3.301 2.681 0.000) 4.252 5.402 ( -0.596 -2.403 0.000) 2.476 5.430 ( -0.677 7.334 0.000) 7.365 5.531 ( -3.631 4.164 0.000) 5.525 5.722 ( -0.565 2.527 0.000) 2.589 5.788 ( -3.251 1.917 0.000) 3.774 5.840 ( 1.105 0.155 0.000) 1.116 5.950 ( 5.136 -11.255 0.000) 12.371 6.268 ( 1.521 2.187 0.000) 2.664 6.560 ( -3.353 -3.312 0.000) 4.713 6.572 ( -0.635 2.345 0.000) 2.429 6.592 ( 3.662 -0.432 0.000) 3.687 6.732 ( 1.980 -1.840 0.000) 2.703 6.765 ( -2.754 1.434 0.000) 3.105 8.068 ( -1.761 2.338 0.000) 2.927 8.102 ( -0.797 1.634 0.000) 1.818 8.536 ( -1.731 3.595 0.000) 3.990 8.753 ( -2.036 3.598 0.000) 4.134 8.793 ( 0.292 -0.961 0.000) 1.004 8.931 ( 0.639 0.274 0.000) 0.695 9.009 ( -1.106 3.349 0.000) 3.527 9.063 ( -2.128 4.079 0.000) 4.601 9.452 ( 1.008 -3.311 0.000) 3.461 9.479 ( 1.905 -3.306 0.000) 3.816 9.494 ( -2.005 -1.089 0.000) 2.282 9.568 ( 3.694 -2.868 0.000) 4.676 9.900 ( -2.935 0.794 0.000) 3.041 10.009 ( 1.292 0.163 0.000) 1.302 10.303 ( -2.396 10.163 0.000) 10.441 10.358 ( -4.250 10.631 0.000) 11.449 11.366 ( 7.863 -18.180 0.000) 19.808 11.378 ( 8.274 -18.398 0.000) 20.173 12.432 ( -1.280 3.353 0.000) 3.589 12.465 ( -1.446 3.551 0.000) 3.834 12.697 ( 0.780 -1.278 0.000) 1.497 12.792 ( -1.457 2.467 0.000) 2.865 13.107 ( -3.318 6.047 0.000) 6.897 13.265 ( -4.261 7.306 0.000) 8.458 13.597 ( -4.156 8.019 0.000) 9.032 13.620 ( 6.335 -10.969 0.000) 12.667 13.774 ( -2.359 3.958 0.000) 4.608 13.847 ( 5.669 -9.936 0.000) 11.439 14.403 ( 1.420 -2.511 0.000) 2.885 14.514 ( 2.464 -4.448 0.000) 5.085 19.271 ( -3.377 4.098 0.000) 5.310 19.358 ( 0.130 2.424 0.000) 2.428 19.420 ( -3.006 5.337 0.000) 6.125 19.496 ( -1.562 2.004 0.000) 2.541 19.603 ( 1.244 -3.374 0.000) 3.596 20.242 ( 1.549 -2.591 0.000) 3.018 21.819 ( -2.778 9.602 0.000) 9.996 22.036 ( -3.489 0.032 0.000) 3.489 22.386 ( 6.151 -9.170 0.000) 11.042 22.622 ( -1.896 4.956 0.000) 5.306 22.991 ( -2.043 -0.489 0.000) 2.101 23.145 ( 5.350 -6.708 0.000) 8.581 ======================= Grid point 27 (17/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -4.212 8.590 0.000) 9.567 1.037 ( 13.639 12.191 0.000) 18.294 1.229 ( 6.122 -2.427 0.000) 6.586 1.546 ( 6.099 -4.840 0.000) 7.786 1.829 ( -5.039 -9.781 0.000) 11.002 1.899 ( 0.821 1.433 0.000) 1.651 1.903 ( -0.157 -10.365 0.000) 10.366 2.040 ( -4.522 5.929 0.000) 7.457 2.104 ( 4.633 -3.451 0.000) 5.777 2.135 ( -6.698 -0.648 0.000) 6.729 2.188 ( 4.817 8.081 0.000) 9.408 2.209 ( -0.357 1.239 0.000) 1.289 2.219 ( 6.405 0.152 0.000) 6.406 2.320 ( 3.972 1.378 0.000) 4.205 2.523 ( -11.749 2.607 0.000) 12.035 2.661 ( 5.188 1.205 0.000) 5.326 2.776 ( 2.227 -0.512 0.000) 2.285 2.804 ( 7.823 -0.367 0.000) 7.831 2.871 ( 5.494 -5.970 0.000) 8.113 2.922 ( 2.772 3.421 0.000) 4.403 3.142 ( 3.667 2.400 0.000) 4.383 3.499 ( -8.179 3.021 0.000) 8.719 3.593 ( -3.188 -6.739 0.000) 7.455 3.663 ( -4.885 -0.294 0.000) 4.894 3.758 ( -4.806 2.367 0.000) 5.358 3.859 ( 0.067 1.791 0.000) 1.792 3.945 ( 5.959 -1.623 0.000) 6.176 4.142 ( -1.482 8.619 0.000) 8.746 4.305 ( -3.141 2.878 0.000) 4.260 4.344 ( -15.710 3.304 0.000) 16.053 4.509 ( -20.296 -7.255 0.000) 21.554 4.525 ( 4.764 -9.275 0.000) 10.427 4.748 ( -3.015 -2.146 0.000) 3.701 5.100 ( -5.715 1.866 0.000) 6.012 5.150 ( -4.560 4.510 0.000) 6.413 5.305 ( -8.443 -3.456 0.000) 9.123 5.375 ( -1.104 -1.782 0.000) 2.096 5.664 ( 3.690 8.621 0.000) 9.378 5.764 ( 2.976 3.256 0.000) 4.411 5.801 ( 0.806 2.523 0.000) 2.648 5.896 ( 4.721 1.809 0.000) 5.056 5.949 ( 5.872 -6.987 0.000) 9.127 6.199 ( -8.371 -3.437 0.000) 9.049 6.505 ( -7.621 -0.903 0.000) 7.674 6.591 ( 7.870 1.519 0.000) 8.015 6.703 ( 8.247 1.283 0.000) 8.346 6.731 ( -0.151 -1.055 0.000) 1.066 6.773 ( 0.545 2.318 0.000) 2.381 8.053 ( -2.320 1.845 0.000) 2.964 8.082 ( -2.485 0.142 0.000) 2.489 8.543 ( -0.937 2.329 0.000) 2.510 8.674 ( -5.176 -0.724 0.000) 5.227 8.834 ( 1.176 0.736 0.000) 1.387 8.956 ( 1.652 0.531 0.000) 1.735 9.010 ( -1.608 1.126 0.000) 1.963 9.061 ( -1.896 2.189 0.000) 2.895 9.436 ( -0.406 -1.114 0.000) 1.186 9.468 ( 0.691 -2.631 0.000) 2.720 9.471 ( -0.853 0.678 0.000) 1.089 9.604 ( 3.858 -2.166 0.000) 4.424 9.840 ( -4.518 1.259 0.000) 4.691 10.040 ( 1.319 -0.207 0.000) 1.336 10.244 ( -9.781 -0.239 0.000) 9.784 10.287 ( -10.180 2.145 0.000) 10.403 11.441 ( 14.210 -5.901 0.000) 15.387 11.454 ( 14.258 -6.651 0.000) 15.733 12.398 ( -5.199 0.564 0.000) 5.230 12.425 ( -5.705 0.693 0.000) 5.747 12.702 ( 1.024 -0.820 0.000) 1.312 12.771 ( -2.418 0.888 0.000) 2.576 13.099 ( -3.653 3.695 0.000) 5.196 13.154 ( -10.793 0.295 0.000) 10.797 13.428 ( -17.726 0.118 0.000) 17.726 13.673 ( -12.584 0.423 0.000) 12.591 13.714 ( 13.722 -4.294 0.000) 14.378 14.031 ( 19.528 -0.484 0.000) 19.534 14.524 ( 12.772 1.149 0.000) 12.823 14.628 ( 11.381 0.603 0.000) 11.397 19.242 ( -4.081 2.689 0.000) 4.887 19.343 ( -2.886 -0.223 0.000) 2.894 19.399 ( -4.620 3.043 0.000) 5.533 19.457 ( -3.931 0.613 0.000) 3.978 19.598 ( 0.622 -1.344 0.000) 1.481 20.214 ( -2.270 -2.355 0.000) 3.271 21.635 ( -18.054 -1.603 0.000) 18.125 22.054 ( 0.460 2.608 0.000) 2.648 22.526 ( 14.483 -1.567 0.000) 14.567 22.569 ( -6.075 0.202 0.000) 6.079 23.007 ( 2.131 2.231 0.000) 3.085 23.222 ( 8.956 -3.082 0.000) 9.471 ======================= Grid point 35 (18/36) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.123 -5.911 0.000) 5.912 1.051 ( 6.144 4.630 0.000) 7.694 1.116 ( -4.036 0.332 0.000) 4.049 1.333 ( -6.957 -12.186 0.000) 14.032 1.792 ( -2.198 1.277 0.000) 2.542 1.847 ( -0.807 -5.330 0.000) 5.391 1.881 ( -0.081 5.350 0.000) 5.351 1.998 ( -2.542 -5.398 0.000) 5.967 2.128 ( 2.125 0.559 0.000) 2.197 2.139 ( -2.182 1.785 0.000) 2.819 2.218 ( 0.237 -0.326 0.000) 0.404 2.226 ( 0.791 0.442 0.000) 0.906 2.228 ( 2.806 0.506 0.000) 2.851 2.275 ( -0.512 -2.198 0.000) 2.257 2.612 ( -0.989 0.284 0.000) 1.029 2.660 ( 0.836 4.180 0.000) 4.263 2.691 ( -2.595 -4.787 0.000) 5.445 2.717 ( -0.644 -3.930 0.000) 3.983 2.844 ( 1.407 3.380 0.000) 3.661 2.908 ( -0.357 -2.874 0.000) 2.896 3.229 ( 5.915 4.072 0.000) 7.182 3.513 ( -4.937 5.710 0.000) 7.548 3.594 ( 1.111 -4.425 0.000) 4.562 3.756 ( 2.832 5.746 0.000) 6.406 3.845 ( -2.480 -1.860 0.000) 3.100 3.854 ( -0.667 -3.276 0.000) 3.343 3.942 ( 6.803 12.941 0.000) 14.620 4.191 ( 1.286 -8.086 0.000) 8.187 4.241 ( -7.360 -5.166 0.000) 8.992 4.444 ( 1.128 0.982 0.000) 1.496 4.583 ( 5.803 9.751 0.000) 11.347 4.713 ( 1.818 5.041 0.000) 5.359 4.743 ( -0.688 -0.055 0.000) 0.690 5.148 ( 0.385 -1.742 0.000) 1.784 5.260 ( 2.863 5.887 0.000) 6.546 5.374 ( -0.272 -2.474 0.000) 2.489 5.482 ( 6.379 12.640 0.000) 14.158 5.669 ( -1.862 -1.608 0.000) 2.460 5.751 ( -0.012 1.493 0.000) 1.493 5.766 ( -4.204 -9.898 0.000) 10.754 5.808 ( 0.415 -2.854 0.000) 2.884 5.837 ( -1.673 -0.809 0.000) 1.859 6.283 ( 1.262 3.970 0.000) 4.166 6.536 ( 0.765 -1.298 0.000) 1.506 6.585 ( -3.461 -4.615 0.000) 5.768 6.596 ( 2.091 4.107 0.000) 4.609 6.690 ( -1.798 -3.446 0.000) 3.887 6.800 ( 0.818 1.059 0.000) 1.338 8.102 ( 1.077 1.272 0.000) 1.667 8.112 ( 0.359 1.055 0.000) 1.114 8.575 ( 0.575 1.166 0.000) 1.300 8.759 ( 2.352 4.355 0.000) 4.950 8.817 ( -0.635 -1.755 0.000) 1.867 8.928 ( -0.918 -0.816 0.000) 1.228 9.046 ( 0.684 1.781 0.000) 1.908 9.114 ( 1.148 2.087 0.000) 2.382 9.419 ( -0.368 -0.891 0.000) 0.964 9.434 ( -0.781 -1.663 0.000) 1.837 9.496 ( 1.959 -0.715 0.000) 2.085 9.524 ( -2.967 -1.426 0.000) 3.292 9.923 ( 2.740 2.699 0.000) 3.846 9.996 ( -2.090 -2.201 0.000) 3.035 10.420 ( 4.082 9.573 0.000) 10.407 10.482 ( 4.571 9.425 0.000) 10.475 11.170 ( -5.496 -12.184 0.000) 13.366 11.173 ( -6.304 -11.939 0.000) 13.501 12.460 ( 0.888 1.835 0.000) 2.038 12.495 ( 1.066 2.120 0.000) 2.373 12.683 ( -0.317 -0.525 0.000) 0.613 12.818 ( 0.981 1.676 0.000) 1.942 13.201 ( 3.591 6.288 0.000) 7.241 13.347 ( 3.023 5.393 0.000) 6.182 13.490 ( -2.437 -4.372 0.000) 5.005 13.680 ( 5.777 10.414 0.000) 11.909 13.727 ( -8.132 -14.117 0.000) 16.291 13.806 ( 0.880 1.337 0.000) 1.601 14.388 ( -1.404 -2.393 0.000) 2.775 14.464 ( -3.960 -6.970 0.000) 8.016 19.334 ( 2.907 2.594 0.000) 3.896 19.367 ( -0.715 1.763 0.000) 1.902 19.487 ( 1.617 2.968 0.000) 3.380 19.510 ( 1.010 1.402 0.000) 1.728 19.564 ( -0.839 -2.116 0.000) 2.276 20.210 ( -0.350 -0.579 0.000) 0.677 21.911 ( 6.995 15.144 0.000) 16.682 22.076 ( 1.887 -1.478 0.000) 2.397 22.258 ( -8.474 -12.875 0.000) 15.414 22.678 ( 2.637 5.381 0.000) 5.992 23.009 ( 2.066 -2.084 0.000) 2.934 23.048 ( -5.740 -5.026 0.000) 7.630 ======================= Grid point 109 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 0.000 -0.000 24.109) 24.109 0.541 ( 0.000 0.000 24.109) 24.109 0.843 ( 0.000 0.000 31.901) 31.901 1.014 ( 0.000 -0.000 -19.471) 19.471 1.014 ( 0.000 0.000 -19.471) 19.471 1.251 ( -0.000 0.000 -7.362) 7.362 1.370 ( 0.000 -0.000 7.865) 7.865 1.370 ( 0.000 -0.000 7.865) 7.865 1.503 ( 0.000 0.000 -2.139) 2.139 1.503 ( 0.000 0.000 -2.139) 2.139 2.338 ( 0.000 -0.000 2.424) 2.424 2.454 ( 0.000 0.000 -5.414) 5.414 2.722 ( 0.000 0.000 5.273) 5.273 2.871 ( -0.000 0.000 -6.425) 6.425 2.886 ( 0.000 -0.000 -0.775) 0.775 2.886 ( -0.000 -0.000 -0.775) 0.775 2.908 ( -0.000 0.000 -1.933) 1.933 2.908 ( 0.000 -0.000 -1.933) 1.933 2.923 ( 0.000 0.000 6.299) 6.299 3.183 ( -0.000 0.000 -20.297) 20.297 3.376 ( 0.000 -0.000 8.579) 8.579 3.376 ( 0.000 0.000 8.579) 8.579 3.538 ( 0.000 0.000 -6.010) 6.010 3.538 ( 0.000 -0.000 -6.010) 6.010 3.738 ( 0.000 0.000 4.121) 4.121 3.738 ( 0.000 -0.000 4.121) 4.121 3.820 ( 0.000 0.000 -3.269) 3.269 3.820 ( -0.000 0.000 -3.269) 3.269 4.065 ( 0.000 -0.000 5.212) 5.212 4.065 ( 0.000 0.000 5.212) 5.212 4.209 ( -0.000 0.000 -7.138) 7.138 4.209 ( 0.000 -0.000 -7.138) 7.138 4.871 ( 0.000 0.000 14.277) 14.277 5.037 ( -0.000 0.000 -4.116) 4.116 5.162 ( 0.000 0.000 -1.322) 1.322 5.162 ( -0.000 -0.000 -1.322) 1.322 5.171 ( 0.000 -0.000 -3.370) 3.370 5.171 ( 0.000 -0.000 -3.370) 3.370 5.271 ( -0.000 -0.000 16.734) 16.734 5.666 ( -0.000 0.000 13.594) 13.594 5.666 ( 0.000 0.000 13.594) 13.594 5.672 ( -0.000 0.000 -13.913) 13.913 5.907 ( 0.000 -0.000 -8.040) 8.040 5.907 ( -0.000 0.000 -8.040) 8.040 6.613 ( -0.000 0.000 -2.843) 2.843 6.634 ( 0.000 0.000 -6.962) 6.962 7.293 ( 0.000 0.000 4.768) 4.768 7.327 ( 0.000 0.000 0.594) 0.594 8.140 ( -0.000 -0.000 10.592) 10.592 8.386 ( 0.000 0.000 -10.237) 10.237 8.715 ( 0.000 0.000 5.452) 5.452 8.715 ( 0.000 -0.000 5.452) 5.452 8.859 ( 0.000 0.000 -6.990) 6.990 8.859 ( 0.000 0.000 -6.990) 6.990 9.119 ( 0.000 0.000 0.510) 0.510 9.119 ( 0.000 0.000 0.510) 0.510 9.121 ( 0.000 0.000 0.619) 0.619 9.121 ( 0.000 0.000 0.619) 0.619 9.735 ( 0.000 -0.000 1.506) 1.506 9.735 ( -0.000 -0.000 1.506) 1.506 9.765 ( -0.000 -0.000 -1.087) 1.087 9.765 ( 0.000 -0.000 -1.087) 1.087 10.010 ( 0.000 -0.000 7.335) 7.335 10.190 ( 0.000 -0.000 -8.363) 8.363 10.493 ( 0.000 -0.000 2.368) 2.368 10.522 ( 0.000 -0.000 -0.519) 0.519 12.201 ( 0.000 -0.000 0.410) 0.410 12.201 ( 0.000 0.000 0.410) 0.410 12.211 ( 0.000 -0.000 -0.413) 0.413 12.211 ( 0.000 -0.000 -0.413) 0.413 12.750 ( 0.000 0.000 0.251) 0.251 12.750 ( 0.000 0.000 0.251) 0.251 12.756 ( -0.000 0.000 -0.247) 0.247 12.756 ( 0.000 -0.000 -0.247) 0.247 15.436 ( 0.000 0.000 0.561) 0.561 15.449 ( -0.000 0.000 -0.563) 0.563 17.307 ( 0.000 -0.000 0.164) 0.164 17.311 ( 0.000 0.000 -0.164) 0.164 19.042 ( -0.000 0.000 1.798) 1.798 19.042 ( 0.000 0.000 1.798) 1.798 19.094 ( 0.000 -0.000 -2.792) 2.792 19.094 ( -0.000 0.000 -2.792) 2.792 19.265 ( 0.000 0.000 2.634) 2.634 19.265 ( 0.000 0.000 2.634) 2.634 19.313 ( 0.000 0.000 -1.639) 1.639 19.313 ( -0.000 -0.000 -1.639) 1.639 23.135 ( -0.000 0.000 3.451) 3.451 23.236 ( 0.000 0.000 -5.696) 5.696 23.526 ( 0.000 0.000 5.479) 5.479 23.622 ( 0.000 0.000 -3.232) 3.232 ======================= Grid point 110 (20/36) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 8.901 6.153 13.384) 17.211 0.717 ( 15.302 7.455 15.728) 23.175 0.932 ( -4.997 -0.913 -11.543) 12.612 1.066 ( 8.937 0.062 -14.501) 17.034 1.265 ( 26.264 16.880 15.099) 34.680 1.378 ( 2.809 4.571 4.334) 6.897 1.492 ( 14.215 6.574 1.586) 15.741 1.525 ( 8.541 8.101 6.348) 13.375 1.607 ( 12.993 3.418 -1.310) 13.499 1.732 ( 16.560 10.648 -5.508) 20.444 2.309 ( -2.409 -1.384 6.354) 6.935 2.415 ( -3.054 -1.768 -3.307) 4.836 2.555 ( -9.212 -5.349 10.872) 15.221 2.651 ( -6.444 -2.329 -0.367) 6.862 2.653 ( -5.027 -4.278 3.134) 7.308 2.865 ( -2.395 -0.754 0.561) 2.573 2.904 ( -0.845 -0.343 -2.382) 2.550 3.032 ( 0.530 -0.514 -14.106) 14.125 3.045 ( 1.740 1.694 -0.383) 2.458 3.127 ( -0.042 -0.902 -16.169) 16.194 3.383 ( -0.985 0.865 8.258) 8.362 3.507 ( 1.633 4.469 3.233) 5.752 3.545 ( 2.729 -2.766 -3.622) 5.312 3.572 ( -4.836 -4.340 -0.123) 6.499 3.718 ( -2.194 -1.179 4.120) 4.814 3.802 ( -2.474 -0.284 -3.201) 4.055 3.845 ( 4.111 1.636 2.792) 5.232 3.966 ( 0.326 -4.795 -2.583) 5.457 3.978 ( -4.713 3.742 1.143) 6.126 4.036 ( -1.516 -0.557 2.183) 2.715 4.152 ( 3.132 0.616 -6.367) 7.123 4.177 ( -0.765 -0.451 -9.487) 9.528 4.937 ( 4.399 2.885 5.744) 7.789 5.029 ( -0.109 1.558 -4.337) 4.610 5.123 ( -4.037 -5.428 13.411) 15.020 5.193 ( -4.119 -3.686 1.559) 5.743 5.236 ( 5.453 4.059 1.404) 6.941 5.282 ( -5.917 -1.163 5.899) 8.436 5.432 ( 14.431 7.541 1.120) 16.321 5.468 ( 15.279 9.140 -3.310) 18.109 5.692 ( 2.736 1.449 12.699) 13.071 5.912 ( -0.050 0.155 -2.402) 2.407 5.932 ( 2.221 1.064 -8.105) 8.471 6.133 ( 13.979 8.093 -25.426) 30.123 6.622 ( 0.989 0.533 -2.811) 3.027 6.632 ( 0.205 0.180 -5.535) 5.542 7.261 ( -3.169 -1.828 5.117) 6.290 7.306 ( -2.408 -1.383 0.165) 2.782 8.069 ( -4.380 -2.525 7.134) 8.744 8.239 ( -10.200 -5.856 -6.971) 13.672 8.704 ( -1.168 -0.676 5.830) 5.984 8.754 ( 3.262 1.867 5.848) 6.952 8.854 ( -0.547 -0.267 -6.900) 6.927 8.900 ( 3.049 1.668 -5.803) 6.765 9.056 ( -7.528 -4.302 6.182) 10.649 9.103 ( -1.610 -0.805 -0.371) 1.838 9.200 ( 5.567 3.208 2.131) 6.769 9.227 ( 7.951 4.196 -0.467) 9.002 9.268 ( -9.515 -5.188 14.694) 18.258 9.545 ( -10.317 -5.833 -9.675) 15.299 9.752 ( 1.889 0.168 1.477) 2.404 9.784 ( 1.378 1.406 -1.175) 2.293 10.056 ( -0.722 -0.474 11.179) 11.212 10.289 ( -2.550 -1.558 -9.058) 9.538 10.927 ( 28.904 16.804 3.904) 33.661 11.120 ( 32.111 18.831 -16.546) 40.737 12.181 ( -1.701 -1.235 0.295) 2.123 12.189 ( -1.844 -1.305 -0.375) 2.290 12.299 ( 7.837 4.712 0.532) 9.160 12.349 ( 12.286 7.239 -6.107) 15.512 12.748 ( -0.196 -0.120 0.240) 0.332 12.753 ( -0.232 -0.128 -0.231) 0.352 12.781 ( 2.135 1.227 0.510) 2.515 12.792 ( 3.561 2.060 -0.431) 4.136 15.358 ( -8.211 -4.742 2.151) 9.722 15.381 ( -6.105 -3.525 -0.694) 7.084 15.763 ( -58.644 -33.865 47.936) 82.969 16.398 ( -55.096 -31.816 -15.352) 65.449 19.055 ( 1.247 0.761 1.812) 2.327 19.107 ( 1.293 0.801 -2.809) 3.195 19.266 ( 0.420 0.063 2.496) 2.532 19.310 ( 2.423 1.592 -0.194) 2.906 19.319 ( 4.009 2.201 1.221) 4.733 19.390 ( 9.564 5.606 -4.098) 11.819 19.906 ( 47.668 27.487 20.449) 58.702 20.660 ( 57.867 33.384 -55.219) 86.673 22.947 ( -12.380 -7.147 13.021) 19.337 23.149 ( -7.233 -4.170 -7.885) 11.483 23.481 ( -3.798 -2.190 6.106) 7.517 23.589 ( -2.755 -1.596 -3.728) 4.903 ======================= Grid point 111 (21/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 2.105 4.566 2.439) 5.588 0.922 ( 10.944 8.612 -1.950) 14.062 1.120 ( 21.120 7.492 7.973) 23.785 1.299 ( 18.851 -3.975 -6.384) 20.296 1.444 ( -0.892 8.314 2.895) 8.849 1.554 ( 0.693 4.635 -3.301) 5.732 1.730 ( 4.727 6.761 6.769) 10.671 1.827 ( 8.544 6.927 -0.964) 11.042 1.971 ( 18.357 7.794 4.913) 20.539 2.078 ( 11.810 1.318 -3.814) 12.480 2.254 ( -1.127 1.535 7.223) 7.470 2.342 ( -2.818 -1.361 -1.931) 3.677 2.427 ( -3.285 -1.637 7.011) 7.914 2.583 ( -1.175 -0.668 -0.968) 1.662 2.642 ( 1.369 4.327 3.848) 5.951 2.805 ( -2.620 -1.725 0.051) 3.137 2.862 ( -3.279 -0.581 -2.797) 4.349 2.966 ( -3.034 -1.326 -13.169) 13.579 3.063 ( -0.094 -1.355 -1.447) 1.985 3.102 ( -2.308 -4.611 -5.756) 7.728 3.338 ( -3.440 2.412 6.004) 7.328 3.452 ( -1.343 -4.806 -2.301) 5.495 3.518 ( -1.909 -6.123 -0.120) 6.415 3.575 ( -1.225 -0.547 -3.444) 3.696 3.644 ( 1.868 0.906 2.268) 3.075 3.726 ( -4.114 1.342 -3.354) 5.475 3.805 ( -2.293 -0.390 1.353) 2.691 3.848 ( -2.136 -5.082 -2.941) 6.248 3.883 ( -5.764 -2.105 4.909) 7.858 4.056 ( -6.287 3.626 -8.330) 11.049 4.236 ( 14.343 4.603 8.048) 17.078 4.411 ( 12.817 4.888 -5.853) 14.914 4.873 ( -13.818 -6.572 9.207) 17.858 4.916 ( -11.842 -4.063 6.764) 14.230 5.030 ( 3.808 0.447 2.197) 4.419 5.111 ( 4.777 -2.015 -4.575) 6.915 5.385 ( 6.075 5.556 1.886) 8.446 5.431 ( 8.054 8.032 -2.514) 11.649 5.694 ( 5.718 2.683 9.976) 11.807 5.749 ( 10.964 8.173 1.143) 13.723 5.833 ( 10.381 2.717 2.449) 11.007 5.893 ( -1.192 0.709 4.815) 5.010 5.994 ( 4.001 1.179 -8.379) 9.360 6.233 ( -2.426 -1.280 -20.825) 21.005 6.643 ( 1.007 0.128 -2.437) 2.640 6.666 ( 1.998 1.950 -3.402) 4.401 7.144 ( -7.418 -4.235 4.287) 9.557 7.191 ( -8.493 -4.768 -0.518) 9.753 8.005 ( -1.311 -0.736 1.841) 2.377 8.059 ( -4.968 -2.643 -2.381) 6.110 8.664 ( -2.307 -1.642 6.492) 7.083 8.828 ( -4.045 -1.784 -3.132) 5.418 8.840 ( 3.559 2.052 5.890) 7.182 8.853 ( -2.262 -1.611 10.950) 11.297 9.018 ( 3.374 0.233 -5.728) 6.652 9.056 ( -2.165 0.393 -4.329) 4.856 9.177 ( -0.436 -0.865 5.369) 5.455 9.376 ( 7.035 2.674 0.647) 7.554 9.396 ( -1.777 0.608 -7.427) 7.661 9.438 ( 7.779 5.505 -4.856) 10.695 9.804 ( 4.677 0.022 1.760) 4.997 9.840 ( 3.480 2.434 -1.336) 4.452 10.007 ( -2.847 -1.898 10.922) 11.445 10.205 ( -4.160 -2.834 -6.907) 8.547 11.532 ( 22.543 15.005 3.998) 27.374 11.646 ( 16.336 12.729 -5.716) 21.484 12.126 ( -2.192 -3.233 0.088) 3.907 12.130 ( -2.120 -3.727 -0.258) 4.295 12.552 ( 14.496 8.952 2.810) 17.267 12.678 ( 15.640 9.322 -9.307) 20.448 12.742 ( -0.244 -0.248 0.205) 0.403 12.746 ( -0.384 -0.135 -0.186) 0.448 12.850 ( 4.669 2.657 1.333) 5.534 12.891 ( 5.242 2.983 -1.858) 6.311 14.813 ( -27.727 -16.040 26.948) 41.860 15.179 ( -14.326 -8.278 -4.233) 17.079 15.214 ( -11.399 -6.576 1.793) 13.281 15.352 ( -36.223 -20.947 -11.910) 43.505 19.096 ( 2.283 1.474 1.857) 3.291 19.149 ( 2.284 1.398 -2.862) 3.920 19.277 ( 0.746 0.293 2.382) 2.513 19.320 ( 0.422 0.410 -1.510) 1.620 19.486 ( 8.394 5.056 5.425) 11.201 19.638 ( 12.164 6.998 -7.972) 16.139 20.783 ( 31.447 17.954 24.358) 43.641 21.453 ( 21.474 12.249 -35.915) 43.601 22.712 ( -8.448 -4.841 13.997) 17.050 22.961 ( -9.139 -5.173 -10.054) 14.539 23.371 ( -5.919 -3.385 7.455) 10.103 23.506 ( -4.627 -2.758 -4.802) 7.216 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -2.633 3.897 15.236) 15.945 1.215 ( 10.263 6.504 -11.431) 16.682 1.400 ( -3.213 -3.262 3.678) 5.873 1.477 ( -1.698 0.831 -2.631) 3.240 1.531 ( 10.395 8.157 3.216) 13.599 1.629 ( 13.122 1.910 -4.291) 13.938 1.827 ( 2.239 5.117 4.664) 7.277 1.926 ( 2.523 -0.472 -0.925) 2.728 2.085 ( -1.558 -4.008 -1.184) 4.460 2.101 ( 1.744 -10.143 -0.874) 10.329 2.294 ( -1.653 -0.235 3.855) 4.201 2.331 ( -0.203 7.523 0.652) 7.554 2.413 ( -2.362 3.854 1.641) 4.809 2.489 ( -9.229 -1.277 -1.528) 9.441 2.572 ( -10.373 -1.338 4.360) 11.331 2.739 ( -3.338 -0.750 -9.532) 10.128 2.865 ( -4.351 -5.691 0.251) 7.168 2.873 ( -0.370 -2.874 0.846) 3.019 3.016 ( -0.674 -4.939 1.157) 5.117 3.073 ( 2.677 -0.687 -2.503) 3.729 3.311 ( -2.515 2.103 6.191) 7.006 3.418 ( 1.677 -2.837 -3.745) 4.989 3.509 ( 2.229 -0.570 5.731) 6.176 3.644 ( -0.072 2.780 3.998) 4.871 3.700 ( 6.003 2.853 -2.311) 7.037 3.758 ( 6.033 2.347 0.696) 6.510 3.791 ( 4.907 2.042 -3.055) 6.130 3.846 ( 2.103 2.077 0.409) 2.984 3.916 ( 8.881 5.524 -8.111) 13.235 4.028 ( -1.088 5.964 -10.306) 11.957 4.410 ( -1.130 -4.506 7.270) 8.627 4.519 ( 0.109 -7.982 -0.231) 7.986 4.701 ( 1.955 2.921 9.066) 9.724 4.818 ( 3.013 6.128 -1.609) 7.016 5.097 ( 3.434 1.480 1.481) 4.022 5.177 ( 4.583 -0.850 -6.152) 7.718 5.515 ( 1.788 6.874 3.296) 7.831 5.579 ( 0.978 4.288 -3.583) 5.673 5.773 ( 3.277 -3.148 11.404) 12.276 5.829 ( -1.676 1.546 7.339) 7.685 5.953 ( 4.386 1.874 0.953) 4.864 5.990 ( -1.077 3.634 -5.953) 7.057 6.081 ( 5.471 -2.888 -5.235) 8.104 6.204 ( 6.212 3.811 -8.625) 11.292 6.646 ( -0.746 -0.541 0.184) 0.940 6.713 ( 1.246 1.632 -3.745) 4.271 6.954 ( -10.750 -6.443 1.044) 12.576 6.959 ( -10.225 -4.963 0.786) 11.393 7.999 ( 0.418 0.312 0.448) 0.687 8.016 ( -0.205 0.165 -0.834) 0.874 8.599 ( -2.876 -2.575 6.730) 7.758 8.729 ( -3.834 -1.982 1.627) 4.612 8.844 ( 0.632 0.375 2.139) 2.262 8.921 ( 2.835 1.288 7.567) 8.183 8.993 ( -1.446 -1.163 -3.552) 4.007 9.083 ( 0.462 -0.030 0.751) 0.883 9.194 ( 2.030 0.963 -5.038) 5.516 9.353 ( -0.190 -0.864 -11.938) 11.971 9.539 ( 5.148 5.204 3.932) 8.310 9.599 ( 4.162 5.575 -2.321) 7.334 9.910 ( 6.320 -2.326 2.946) 7.351 9.928 ( 3.203 0.507 2.795) 4.281 9.973 ( 3.594 1.983 3.946) 5.694 10.114 ( -3.396 -2.554 -5.314) 6.804 11.897 ( 2.438 13.954 1.383) 14.233 11.928 ( -0.372 14.085 -1.235) 14.144 12.078 ( 6.643 -7.845 0.402) 10.288 12.090 ( 7.357 -7.837 -0.617) 10.766 12.734 ( -0.244 -0.301 0.246) 0.459 12.740 ( -0.305 -0.022 -0.183) 0.356 12.880 ( 8.652 5.411 2.138) 10.426 12.924 ( 10.821 6.336 0.895) 12.572 12.997 ( 7.500 4.284 0.645) 8.662 13.108 ( 15.825 8.723 -7.601) 19.603 14.328 ( -17.295 -10.003 14.189) 24.506 14.604 ( -25.053 -14.490 -9.889) 30.585 14.938 ( -13.487 -7.740 1.059) 15.586 14.960 ( -12.696 -7.339 -0.703) 14.681 19.149 ( 2.018 1.484 1.745) 3.053 19.198 ( 1.899 1.005 -2.581) 3.358 19.299 ( 1.469 0.638 2.122) 2.658 19.339 ( 1.153 1.196 -1.483) 2.227 19.659 ( 6.643 4.190 8.386) 11.490 19.888 ( 9.960 5.723 -11.550) 16.290 21.324 ( 19.447 10.642 19.539) 29.550 21.779 ( 10.297 5.653 -20.286) 23.442 22.574 ( -4.469 -2.387 8.961) 10.294 22.768 ( -8.490 -4.531 -8.876) 13.092 23.237 ( -6.002 -3.349 8.253) 10.740 23.393 ( -5.232 -3.322 -5.678) 8.406 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -5.661 2.869 18.845) 19.885 1.112 ( -16.988 -4.581 -1.328) 17.645 1.279 ( -6.175 -3.011 6.078) 9.173 1.522 ( 4.945 2.925 -12.517) 13.773 1.711 ( 0.864 0.990 1.852) 2.271 1.794 ( 5.037 -2.262 -3.725) 6.661 1.935 ( 4.163 0.415 -1.430) 4.421 1.946 ( 0.390 2.013 -1.767) 2.707 2.025 ( 1.964 -4.429 -0.644) 4.887 2.032 ( 3.194 -8.039 -1.040) 8.712 2.252 ( -5.606 -0.459 1.185) 5.748 2.303 ( -4.570 -0.478 -2.620) 5.289 2.371 ( -0.212 3.758 1.615) 4.096 2.386 ( -1.693 5.636 0.386) 5.897 2.563 ( 2.522 5.255 5.859) 8.265 2.693 ( -1.563 -3.323 -4.935) 6.151 2.745 ( -3.941 -1.030 1.226) 4.253 2.797 ( -2.325 -3.697 -2.496) 5.030 2.969 ( -1.915 -1.084 6.000) 6.391 3.098 ( -0.630 0.934 -5.129) 5.251 3.318 ( 0.880 -0.150 9.449) 9.491 3.399 ( -5.168 -1.835 7.107) 8.977 3.467 ( 3.534 -1.496 -0.567) 3.880 3.576 ( -3.184 -4.079 -1.984) 5.541 3.762 ( 5.289 -1.630 1.736) 5.800 3.836 ( -5.475 -1.778 0.673) 5.796 3.955 ( 2.179 -0.037 -8.193) 8.478 3.983 ( -2.660 7.256 -7.690) 10.902 4.089 ( 12.760 7.629 -0.151) 14.868 4.127 ( 0.844 -0.040 -2.340) 2.488 4.450 ( 17.700 6.926 3.050) 19.250 4.534 ( 9.364 0.556 -3.780) 10.114 4.815 ( 2.966 3.036 8.334) 9.353 4.947 ( 2.612 3.295 -2.453) 4.868 5.167 ( 1.993 1.594 -0.081) 2.553 5.235 ( 2.414 -0.338 -6.213) 6.674 5.525 ( -3.959 0.814 4.173) 5.809 5.603 ( -1.664 4.017 -0.332) 4.361 5.717 ( -5.188 -5.411 4.928) 8.971 5.821 ( -3.782 -2.938 -4.297) 6.434 5.839 ( -1.058 -0.654 9.790) 9.869 6.066 ( 1.106 2.416 -8.034) 8.462 6.218 ( 9.266 2.441 5.544) 11.070 6.393 ( 8.185 3.778 -7.451) 11.696 6.608 ( -2.252 -1.111 3.186) 4.057 6.696 ( -5.905 -3.239 -1.097) 6.824 6.760 ( -3.818 -1.832 0.092) 4.235 6.785 ( -5.847 -1.987 -2.016) 6.497 8.012 ( 0.393 0.487 0.020) 0.625 8.022 ( 0.298 0.172 -0.747) 0.823 8.534 ( -2.031 -1.929 6.094) 6.707 8.662 ( -2.177 -1.511 -3.142) 4.110 8.873 ( 1.915 1.027 4.221) 4.747 8.947 ( -0.229 -0.286 5.859) 5.871 8.973 ( -0.293 -0.439 -0.402) 0.663 9.078 ( -0.030 -0.431 6.041) 6.056 9.225 ( 0.581 0.499 -10.267) 10.296 9.362 ( 1.191 0.119 -12.418) 12.476 9.644 ( 2.431 3.831 4.339) 6.278 9.689 ( 1.333 4.033 -0.223) 4.254 9.892 ( 0.002 -1.901 5.982) 6.277 9.989 ( -0.336 -3.089 -2.666) 4.094 10.087 ( 4.477 2.124 0.711) 5.006 10.111 ( 5.935 0.328 -1.457) 6.120 11.905 ( -5.296 3.722 0.284) 6.479 11.911 ( -5.572 3.134 -0.258) 6.399 12.216 ( 7.713 -0.405 -0.061) 7.724 12.219 ( 8.636 0.150 -0.298) 8.642 12.729 ( -0.214 -0.085 0.375) 0.440 12.737 ( -0.037 -0.034 -0.295) 0.299 12.987 ( 3.002 1.620 2.187) 4.052 13.044 ( 2.763 1.792 -2.712) 4.266 13.292 ( 13.520 7.455 5.165) 16.280 13.427 ( 12.137 6.588 -6.577) 15.296 14.042 ( -8.701 -5.003 7.340) 12.434 14.182 ( -13.451 -7.711 -4.828) 16.239 14.650 ( -11.691 -6.667 1.988) 13.604 14.697 ( -10.336 -5.919 -2.047) 12.085 19.181 ( 0.591 0.694 1.612) 1.852 19.226 ( 0.812 0.363 -2.456) 2.612 19.332 ( 1.536 0.649 2.314) 2.852 19.377 ( 1.544 1.301 -1.796) 2.702 19.772 ( 3.243 2.217 10.732) 11.429 20.057 ( 5.263 3.051 -13.979) 15.245 21.663 ( 12.253 6.095 13.993) 19.573 21.936 ( 4.304 2.454 -9.429) 10.651 22.509 ( -1.821 -0.832 2.243) 3.007 22.601 ( -6.780 -3.349 -5.523) 9.364 23.127 ( -3.833 -2.012 8.020) 9.113 23.287 ( -3.620 -2.507 -6.033) 7.469 ======================= Grid point 114 (24/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 0.000 0.000 13.367) 13.367 0.863 ( -0.000 -0.000 6.542) 6.542 1.189 ( 0.000 0.000 10.237) 10.237 1.572 ( 0.000 0.000 -17.088) 17.088 1.704 ( 0.000 0.000 1.220) 1.220 1.788 ( 0.000 0.000 -6.215) 6.215 1.945 ( 0.000 0.000 1.283) 1.283 1.966 ( 0.000 0.000 0.463) 0.463 2.035 ( 0.000 -0.000 -1.732) 1.732 2.039 ( 0.000 0.000 -3.895) 3.895 2.206 ( 0.000 0.000 2.667) 2.667 2.287 ( 0.000 -0.000 -4.226) 4.226 2.406 ( 0.000 0.000 1.622) 1.622 2.442 ( -0.000 -0.000 -1.477) 1.477 2.601 ( 0.000 0.000 3.947) 3.947 2.633 ( 0.000 -0.000 -0.605) 0.605 2.704 ( 0.000 0.000 2.717) 2.717 2.786 ( 0.000 0.000 -2.820) 2.820 2.948 ( 0.000 0.000 5.065) 5.065 3.085 ( 0.000 0.000 -5.846) 5.846 3.308 ( 0.000 0.000 12.658) 12.658 3.349 ( 0.000 0.000 10.642) 10.642 3.517 ( 0.000 0.000 -3.178) 3.178 3.536 ( 0.000 0.000 -5.525) 5.525 3.719 ( -0.000 0.000 5.144) 5.144 3.838 ( 0.000 -0.000 5.012) 5.012 3.878 ( 0.000 0.000 -9.827) 9.827 4.027 ( 0.000 0.000 -11.857) 11.857 4.124 ( 0.000 0.000 3.527) 3.527 4.249 ( 0.000 0.000 -7.676) 7.676 4.682 ( 0.000 0.000 2.981) 2.981 4.783 ( -0.000 -0.000 -4.167) 4.167 4.821 ( 0.000 0.000 6.552) 6.552 4.932 ( 0.000 0.000 -2.316) 2.316 5.158 ( 0.000 0.000 1.830) 1.830 5.248 ( 0.000 0.000 -6.395) 6.395 5.493 ( 0.000 0.000 4.330) 4.330 5.572 ( 0.000 0.000 -2.160) 2.160 5.643 ( 0.000 0.000 6.498) 6.498 5.775 ( 0.000 -0.000 -5.221) 5.221 5.835 ( 0.000 0.000 12.671) 12.671 6.084 ( 0.000 0.000 -8.635) 8.635 6.336 ( 0.000 0.000 4.997) 4.997 6.467 ( 0.000 0.000 -7.051) 7.051 6.602 ( 0.000 0.000 1.080) 1.080 6.634 ( -0.000 -0.000 6.674) 6.674 6.646 ( 0.000 0.000 -1.906) 1.906 6.766 ( 0.000 0.000 -4.829) 4.829 8.018 ( 0.000 0.000 -0.238) 0.238 8.025 ( 0.000 -0.000 -0.759) 0.759 8.506 ( 0.000 0.000 5.736) 5.736 8.635 ( 0.000 0.000 -4.582) 4.582 8.909 ( 0.000 -0.000 2.806) 2.806 8.928 ( 0.000 0.000 7.832) 7.832 8.968 ( 0.000 0.000 0.237) 0.237 9.077 ( 0.000 0.000 7.258) 7.258 9.230 ( 0.000 0.000 -10.998) 10.998 9.375 ( 0.000 0.000 -12.695) 12.695 9.686 ( 0.000 0.000 4.740) 4.740 9.718 ( 0.000 0.000 1.290) 1.290 9.890 ( 0.000 0.000 2.946) 2.946 9.953 ( 0.000 0.000 -2.127) 2.127 10.142 ( 0.000 0.000 1.197) 1.197 10.172 ( 0.000 -0.000 -1.304) 1.304 11.874 ( 0.000 -0.000 0.070) 0.070 11.875 ( -0.000 0.000 -0.061) 0.061 12.281 ( 0.000 -0.000 0.444) 0.444 12.295 ( 0.000 0.000 -0.763) 0.763 12.726 ( 0.000 0.000 0.455) 0.455 12.736 ( 0.000 0.000 -0.400) 0.400 13.015 ( 0.000 0.000 2.543) 2.543 13.081 ( 0.000 0.000 -3.171) 3.171 13.461 ( 0.000 0.000 4.392) 4.392 13.572 ( 0.000 0.000 -5.308) 5.308 13.947 ( 0.000 0.000 4.705) 4.705 14.029 ( 0.000 0.000 -2.505) 2.505 14.502 ( 0.000 -0.000 2.695) 2.695 14.568 ( 0.000 0.000 -2.881) 2.881 19.188 ( 0.000 0.000 1.620) 1.620 19.234 ( 0.000 0.000 -2.563) 2.563 19.350 ( 0.000 0.000 2.498) 2.498 19.399 ( 0.000 0.000 -1.959) 1.959 19.809 ( 0.000 0.000 11.658) 11.658 20.115 ( 0.000 0.000 -14.850) 14.850 21.812 ( 0.000 0.000 10.650) 10.650 21.974 ( 0.000 0.000 -3.392) 3.392 22.497 ( 0.000 0.000 -1.959) 1.959 22.513 ( 0.000 0.000 -3.603) 3.603 23.084 ( 0.000 0.000 7.804) 7.804 23.243 ( 0.000 0.000 -6.052) 6.052 ======================= Grid point 121 (25/36) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 9.238 13.358 2.849) 16.489 0.903 ( 7.658 2.323 -0.111) 8.004 0.958 ( 3.885 12.775 4.618) 14.129 1.104 ( -4.920 9.790 -4.735) 11.936 1.510 ( 4.361 6.378 3.805) 8.612 1.629 ( 8.138 1.491 -3.462) 8.969 1.676 ( 9.920 8.232 5.250) 13.919 1.735 ( 9.256 18.671 0.091) 20.839 1.843 ( 8.959 22.687 7.728) 25.587 1.993 ( 5.599 14.606 -5.797) 16.682 2.268 ( -0.587 -2.402 8.455) 8.809 2.368 ( -1.171 -2.086 -2.282) 3.306 2.451 ( -2.701 -4.649 8.285) 9.877 2.586 ( -1.147 -0.275 -0.565) 1.308 2.622 ( 2.231 -0.920 2.875) 3.754 2.842 ( -0.969 -1.473 1.697) 2.447 2.868 ( -0.585 -4.095 -4.415) 6.050 3.012 ( -0.318 -1.043 -17.328) 17.362 3.038 ( -1.629 -1.922 1.357) 2.861 3.120 ( -3.668 -1.573 -8.346) 9.251 3.353 ( 1.259 -6.649 3.546) 7.640 3.410 ( -4.398 -2.955 -1.969) 5.652 3.552 ( -1.776 4.820 2.836) 5.868 3.633 ( -1.420 5.199 -2.670) 6.014 3.693 ( -1.572 -3.951 2.937) 5.168 3.747 ( 2.367 -6.796 -1.884) 7.439 3.775 ( -4.246 -6.624 0.428) 7.879 3.827 ( -7.387 -8.433 -3.996) 11.901 3.939 ( -1.950 -4.807 4.726) 7.017 4.052 ( 4.567 -2.098 -0.654) 5.068 4.193 ( 2.771 10.377 1.092) 10.796 4.336 ( 5.949 13.292 -6.509) 15.951 4.936 ( -1.709 -8.139 3.923) 9.195 4.959 ( -3.119 -9.354 6.963) 12.071 5.043 ( -4.262 -2.720 5.748) 7.655 5.087 ( -3.337 2.760 -1.999) 4.770 5.368 ( 6.012 9.534 3.367) 11.764 5.404 ( 8.704 7.117 0.239) 11.246 5.598 ( 2.208 7.633 5.950) 9.927 5.686 ( 8.423 10.892 -0.588) 13.782 5.787 ( 4.001 9.939 2.810) 11.077 5.920 ( 0.926 -0.145 3.627) 3.746 5.952 ( 0.017 2.203 -7.492) 7.809 6.248 ( 0.791 1.253 -22.338) 22.387 6.638 ( 0.062 1.045 -3.275) 3.438 6.651 ( 1.794 1.790 -3.399) 4.240 7.186 ( -3.546 -6.186 4.789) 8.589 7.236 ( -3.718 -6.580 -0.349) 7.566 8.016 ( -1.162 -2.044 2.854) 3.697 8.093 ( -3.893 -7.036 -3.282) 8.686 8.680 ( -1.156 -1.709 6.314) 6.643 8.809 ( 1.726 2.832 6.364) 7.176 8.845 ( -0.306 -0.477 -7.136) 7.159 8.886 ( -2.916 -5.352 13.492) 14.805 8.993 ( 0.759 2.632 -5.774) 6.391 9.071 ( -0.643 -2.361 -2.414) 3.437 9.189 ( -0.914 -0.639 6.161) 6.261 9.323 ( 3.822 6.808 1.845) 8.023 9.375 ( 5.601 8.666 -1.159) 10.384 9.431 ( -1.763 -3.567 -11.806) 12.459 9.778 ( 0.152 3.378 2.082) 3.971 9.824 ( 1.973 2.741 -1.810) 3.832 10.024 ( -1.714 -2.599 11.097) 11.525 10.231 ( -2.606 -3.930 -7.367) 8.747 11.378 ( 15.177 24.464 4.395) 29.123 11.520 ( 12.233 17.764 -8.064) 23.027 12.145 ( -2.234 -1.673 0.525) 2.840 12.160 ( -2.074 -1.205 -0.750) 2.513 12.470 ( 8.079 13.108 2.209) 15.555 12.584 ( 9.574 16.075 -9.683) 21.068 12.743 ( -0.238 -0.315 0.262) 0.473 12.749 ( -0.145 -0.334 -0.194) 0.413 12.828 ( 2.156 3.781 1.373) 4.563 12.861 ( 2.781 4.834 -1.415) 5.754 14.987 ( -18.351 -31.735 30.695) 47.812 15.250 ( -6.022 -10.429 -1.805) 12.177 15.280 ( -6.695 -11.602 3.758) 13.912 15.589 ( -25.396 -43.936 -15.595) 53.090 19.083 ( 1.389 2.196 1.798) 3.160 19.134 ( 1.359 2.190 -2.747) 3.767 19.277 ( 0.376 0.914 2.579) 2.762 19.326 ( 0.537 0.797 -1.716) 1.966 19.433 ( 4.824 8.028 4.612) 10.440 19.564 ( 6.795 11.780 -6.930) 15.263 20.584 ( 20.573 35.872 24.775) 48.206 21.309 ( 15.643 27.279 -41.452) 52.030 22.767 ( -5.534 -9.617 14.711) 18.426 23.015 ( -5.117 -8.967 -9.738) 14.192 23.404 ( -3.240 -5.647 7.053) 9.598 23.531 ( -2.599 -4.413 -4.501) 6.818 ======================= Grid point 122 (26/36) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 0.683 4.048 7.123) 8.222 1.137 ( 9.235 12.531 -6.161) 16.741 1.203 ( 10.804 0.756 3.982) 11.539 1.257 ( 14.651 7.571 -0.442) 16.498 1.639 ( 2.829 8.984 0.742) 9.449 1.689 ( -0.209 1.622 -2.835) 3.273 1.804 ( 0.926 4.483 4.461) 6.392 1.915 ( -2.124 -1.669 -2.291) 3.543 2.032 ( -2.876 2.007 2.066) 4.070 2.080 ( 0.816 0.146 -2.278) 2.424 2.337 ( -1.443 1.797 6.367) 6.771 2.358 ( 3.256 2.681 1.633) 4.523 2.426 ( 2.774 1.947 2.220) 4.051 2.560 ( -2.003 -3.526 -3.776) 5.542 2.685 ( 1.509 -4.664 5.653) 7.482 2.812 ( -5.589 0.361 -4.068) 6.922 2.828 ( 0.098 0.424 1.760) 1.813 2.930 ( -9.650 -4.124 -4.442) 11.395 2.961 ( -1.785 -7.547 -1.743) 7.949 3.016 ( 0.976 -1.812 -4.189) 4.667 3.348 ( 3.495 0.557 1.267) 3.759 3.403 ( -1.438 5.319 -2.668) 6.122 3.499 ( -2.217 1.665 5.564) 6.216 3.621 ( 1.640 -4.456 -1.695) 5.042 3.649 ( 0.524 -2.679 4.092) 4.919 3.713 ( 1.006 2.237 -1.672) 2.968 3.752 ( 2.455 3.022 -2.616) 4.691 3.823 ( 5.905 5.748 -5.894) 10.131 3.885 ( 0.243 0.838 2.532) 2.678 4.049 ( 2.092 -3.592 -9.526) 10.394 4.409 ( 3.773 10.852 6.445) 13.173 4.509 ( -0.166 5.315 -0.641) 5.356 4.739 ( -6.179 -5.180 9.474) 12.441 4.843 ( -0.316 -1.998 0.539) 2.094 5.054 ( 2.361 1.710 -0.620) 2.980 5.095 ( 2.125 0.916 -4.565) 5.118 5.542 ( 5.580 5.899 6.817) 10.602 5.606 ( 4.380 7.520 -2.874) 9.164 5.661 ( 2.497 -1.038 8.176) 8.612 5.863 ( 2.196 0.987 1.876) 3.052 5.919 ( 3.770 6.660 6.539) 10.066 5.960 ( 3.779 -0.896 -5.959) 7.113 6.023 ( 2.370 8.232 -4.918) 9.878 6.216 ( -1.683 0.404 -12.634) 12.753 6.644 ( -0.033 -0.374 -0.519) 0.640 6.704 ( 1.976 1.675 -3.966) 4.737 7.032 ( -6.915 -7.510 2.510) 10.513 7.053 ( -8.329 -9.414 0.095) 12.570 8.002 ( 0.059 0.644 0.703) 0.955 8.024 ( -0.464 -0.598 -0.940) 1.207 8.631 ( -2.849 -1.362 6.799) 7.497 8.766 ( -2.792 -3.162 4.573) 6.222 8.843 ( -0.066 0.121 0.557) 0.574 8.895 ( 2.235 2.927 7.837) 8.659 9.001 ( -0.944 -1.028 -4.250) 4.473 9.076 ( 0.873 0.844 -2.171) 2.488 9.190 ( 0.249 2.111 -2.043) 2.948 9.343 ( -0.812 -2.008 -11.107) 11.316 9.501 ( 5.663 5.495 3.537) 8.647 9.564 ( 6.869 5.775 -2.939) 9.443 9.833 ( 2.085 4.265 2.802) 5.513 9.893 ( 2.438 3.898 -1.944) 4.992 9.973 ( -1.363 -1.076 9.669) 9.824 10.148 ( -3.276 -2.639 -5.913) 7.257 11.763 ( 13.285 2.805 2.126) 13.744 11.814 ( 11.890 -0.877 -2.235) 12.130 12.101 ( -3.259 5.493 0.658) 6.421 12.118 ( -3.589 5.744 -0.798) 6.820 12.735 ( -0.200 -0.258 0.552) 0.641 12.743 ( -0.050 -0.036 -0.182) 0.192 12.791 ( 12.476 15.244 3.338) 19.979 12.861 ( 5.702 7.238 -0.458) 9.225 12.959 ( 3.836 5.971 -2.044) 7.386 12.988 ( 10.878 12.113 -6.175) 17.412 14.466 ( -15.581 -19.023 18.015) 30.482 14.809 ( -22.085 -26.229 -12.113) 36.366 15.041 ( -9.730 -11.284 0.925) 14.928 15.058 ( -9.802 -11.424 -0.386) 15.057 19.139 ( 2.105 3.071 1.757) 4.117 19.188 ( 1.836 2.895 -2.603) 4.304 19.298 ( 0.576 1.942 2.562) 3.266 19.347 ( 0.523 2.044 -1.802) 2.774 19.596 ( 6.092 5.805 7.240) 11.101 19.796 ( 8.499 8.758 -10.293) 15.964 21.157 ( 16.980 19.634 21.517) 33.717 21.686 ( 9.758 11.295 -25.252) 29.334 22.619 ( -4.178 -4.341 11.248) 12.760 22.839 ( -6.460 -7.279 -9.400) 13.531 23.280 ( -4.617 -5.907 7.655) 10.715 23.424 ( -4.193 -5.749 -5.262) 8.850 ======================= Grid point 123 (27/36) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -4.898 4.705 17.065) 18.367 1.277 ( 0.055 -4.160 -2.231) 4.720 1.339 ( -4.751 -2.227 -1.662) 5.504 1.456 ( 6.257 -0.342 -8.207) 10.325 1.683 ( 3.990 6.259 5.506) 9.242 1.774 ( -0.653 9.325 -2.673) 9.722 1.832 ( 3.618 -7.208 0.796) 8.104 1.871 ( 4.174 1.347 -2.422) 5.010 1.992 ( -2.377 3.222 1.514) 4.281 2.047 ( -3.244 -0.556 -3.851) 5.066 2.300 ( -2.029 -0.582 3.178) 3.815 2.355 ( -2.027 -4.318 -0.564) 4.803 2.444 ( -8.896 -4.986 0.452) 10.208 2.456 ( -4.068 -2.924 -0.124) 5.011 2.572 ( 0.797 0.347 4.971) 5.046 2.709 ( -5.620 -4.758 -6.786) 10.014 2.756 ( -0.325 -3.119 1.512) 3.481 2.798 ( -0.383 -1.347 -1.736) 2.230 2.963 ( -0.908 -1.383 2.912) 3.349 3.039 ( 4.141 -3.461 -3.698) 6.542 3.349 ( -2.705 -0.777 5.167) 5.884 3.395 ( 0.947 0.151 -0.232) 0.987 3.487 ( -3.492 1.010 6.107) 7.107 3.589 ( -1.939 -2.149 2.043) 3.543 3.701 ( 2.639 1.790 -0.294) 3.202 3.871 ( 3.374 3.665 3.183) 5.912 3.890 ( 5.435 1.585 -9.108) 10.724 3.997 ( 8.169 11.188 -2.484) 14.073 4.041 ( 9.249 9.762 -3.494) 13.894 4.108 ( 6.252 4.947 -9.342) 12.281 4.368 ( -4.921 1.681 7.519) 9.142 4.479 ( -2.138 4.365 -2.055) 5.277 4.780 ( 5.441 3.568 9.679) 11.663 4.933 ( 4.354 5.956 -3.404) 8.125 5.121 ( 3.435 1.372 -1.235) 3.899 5.174 ( 5.664 1.321 -4.785) 7.531 5.604 ( -3.121 -3.151 4.151) 6.075 5.663 ( 1.689 6.141 4.234) 7.648 5.694 ( 0.209 -0.935 5.083) 5.173 5.854 ( -2.393 -4.590 -4.739) 7.018 5.904 ( -5.477 -0.553 1.499) 5.705 6.039 ( 0.508 -1.412 -7.119) 7.275 6.119 ( 7.586 7.604 7.457) 13.076 6.331 ( 6.293 8.549 -7.065) 12.751 6.624 ( -1.195 -1.679 1.730) 2.691 6.730 ( -0.540 -0.471 -4.814) 4.867 6.815 ( -7.598 -7.421 2.422) 10.894 6.858 ( -6.725 -5.585 -0.812) 8.780 8.020 ( 0.165 1.877 0.312) 1.910 8.032 ( 0.135 1.546 -0.663) 1.687 8.573 ( -3.232 0.298 6.438) 7.210 8.704 ( -2.974 -0.076 -1.407) 3.291 8.857 ( 1.192 1.052 4.040) 4.341 8.944 ( 0.968 0.958 7.549) 7.671 8.982 ( -0.747 0.370 -2.694) 2.820 9.077 ( -0.521 -0.232 4.333) 4.370 9.223 ( 0.628 1.516 -10.124) 10.256 9.326 ( 1.340 -2.042 -11.831) 12.080 9.625 ( 4.290 2.461 4.774) 6.874 9.686 ( 3.355 1.319 -0.831) 3.699 9.883 ( -0.306 1.706 5.366) 5.639 9.966 ( 1.612 3.306 -1.301) 3.901 10.022 ( 5.168 4.165 2.046) 6.946 10.097 ( -0.804 1.980 -3.298) 3.930 11.825 ( 4.373 -15.214 0.621) 15.842 11.840 ( 3.852 -15.716 -0.699) 16.196 12.200 ( 2.314 12.671 0.479) 12.889 12.214 ( 2.080 12.537 -0.707) 12.728 12.731 ( 0.094 -0.121 0.671) 0.689 12.741 ( -0.319 0.436 -0.178) 0.569 12.977 ( 2.758 5.792 1.946) 6.704 13.031 ( 2.833 4.420 -2.669) 5.890 13.181 ( 12.243 13.998 4.962) 19.247 13.321 ( 11.772 12.921 -7.452) 19.002 14.104 ( -9.569 -13.103 10.160) 19.143 14.299 ( -14.659 -16.806 -6.831) 23.324 14.758 ( -11.023 -10.787 1.488) 15.494 14.793 ( -9.935 -9.812 -1.475) 14.042 19.197 ( 0.538 3.538 1.469) 3.869 19.237 ( 0.401 3.140 -2.006) 3.748 19.334 ( 0.758 2.997 2.395) 3.911 19.383 ( 0.814 3.067 -1.977) 3.739 19.725 ( 4.557 2.202 9.663) 10.908 19.985 ( 6.669 3.948 -12.975) 15.113 21.541 ( 12.172 11.839 16.149) 23.433 21.890 ( 5.684 5.888 -14.179) 16.372 22.542 ( -2.523 -0.832 5.438) 6.052 22.668 ( -6.465 -6.085 -5.808) 10.609 23.157 ( -3.741 -4.754 6.782) 9.088 23.298 ( -3.446 -6.592 -5.467) 9.231 ======================= Grid point 124 (28/36) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -6.744 3.193 14.165) 16.010 1.006 ( -15.758 -6.735 3.798) 17.553 1.212 ( -3.014 -3.336 7.540) 8.778 1.546 ( 2.708 -0.622 -14.868) 15.126 1.771 ( -0.738 1.561 1.046) 2.019 1.815 ( -1.107 5.737 -1.611) 6.061 1.894 ( 6.426 -1.777 1.841) 6.916 1.949 ( 3.723 0.188 -3.728) 5.272 2.005 ( -1.358 3.546 -0.488) 3.828 2.038 ( 1.476 4.311 -2.604) 5.248 2.220 ( -3.106 -2.143 1.315) 3.996 2.279 ( -1.166 -2.464 -3.097) 4.126 2.372 ( 0.774 -3.551 1.684) 4.006 2.407 ( 1.348 -3.607 -0.706) 3.915 2.540 ( 0.318 -5.547 2.307) 6.016 2.623 ( 0.659 -5.401 -4.520) 7.074 2.757 ( -1.544 4.287 5.228) 6.934 2.823 ( -0.376 4.054 -0.404) 4.092 2.902 ( -1.469 -5.825 4.211) 7.336 3.025 ( 1.531 -8.368 -5.917) 10.363 3.310 ( -2.043 -2.117 10.597) 10.998 3.436 ( 2.717 7.265 4.518) 8.976 3.487 ( -0.965 2.665 1.207) 3.080 3.573 ( -1.062 6.312 -1.818) 6.654 3.717 ( 0.152 -1.375 -0.095) 1.386 3.827 ( -3.562 -1.994 -6.231) 7.449 3.927 ( -1.842 0.596 3.608) 4.095 4.106 ( -0.872 3.430 -2.380) 4.265 4.145 ( -3.291 3.943 -5.290) 7.373 4.241 ( 2.800 5.956 -6.330) 9.132 4.600 ( 9.637 4.314 0.125) 10.559 4.634 ( 16.416 8.978 -2.305) 18.852 4.842 ( -0.780 0.254 9.068) 9.106 5.001 ( -2.838 2.406 -3.690) 5.240 5.175 ( 0.874 0.552 0.169) 1.048 5.254 ( 0.843 2.267 -4.940) 5.500 5.526 ( -3.422 0.270 4.265) 5.475 5.604 ( -5.045 -3.435 1.052) 6.194 5.703 ( -3.766 3.289 2.888) 5.774 5.783 ( 0.696 -0.688 0.489) 1.094 5.826 ( -2.616 -0.988 5.441) 6.117 6.038 ( 2.385 -4.745 -8.018) 9.617 6.302 ( 5.840 5.467 6.983) 10.619 6.478 ( 1.856 4.043 -8.269) 9.390 6.594 ( 0.544 0.075 4.630) 4.662 6.631 ( -3.666 -3.030 1.301) 4.931 6.708 ( -5.126 -2.696 -0.546) 5.818 6.755 ( -0.302 -2.389 -4.574) 5.169 8.032 ( -0.793 1.718 0.246) 1.908 8.046 ( -0.713 2.156 -0.941) 2.458 8.540 ( -2.274 2.593 5.908) 6.841 8.671 ( -2.373 2.673 -4.327) 5.613 8.897 ( 1.980 1.413 5.822) 6.309 8.941 ( -1.401 -0.438 6.468) 6.633 8.980 ( -0.697 1.481 -0.810) 1.826 9.071 ( 0.225 -0.229 5.999) 6.008 9.230 ( -0.161 -0.178 -11.557) 11.559 9.342 ( 2.454 -2.171 -12.165) 12.598 9.680 ( 0.968 -0.675 4.447) 4.601 9.704 ( 0.535 -2.786 2.141) 3.554 9.902 ( -0.075 2.593 2.767) 3.793 9.967 ( -1.270 0.937 -2.398) 2.871 10.155 ( 3.086 5.456 0.498) 6.288 10.168 ( 1.754 6.567 -0.585) 6.823 11.729 ( 4.514 -17.233 0.344) 17.818 11.738 ( 4.354 -17.326 -0.398) 17.870 12.328 ( 0.401 7.807 0.392) 7.827 12.342 ( 0.536 7.948 -0.798) 8.006 12.733 ( 0.196 -0.235 0.594) 0.668 12.742 ( -0.683 1.452 -0.172) 1.613 13.041 ( -0.742 4.008 2.317) 4.688 13.102 ( 0.423 4.600 -2.948) 5.481 13.459 ( 5.580 9.301 4.014) 11.565 13.568 ( 4.910 7.167 -5.612) 10.343 13.914 ( -1.161 -7.977 5.810) 9.936 14.014 ( -3.953 -9.597 -3.141) 10.845 14.521 ( -5.613 -6.383 2.452) 8.847 14.581 ( -4.806 -5.965 -2.644) 8.104 19.218 ( -1.581 3.155 1.572) 3.863 19.261 ( -1.071 3.208 -2.316) 4.099 19.371 ( -0.285 3.243 2.504) 4.107 19.420 ( -0.385 2.933 -1.986) 3.563 19.784 ( 2.125 -1.073 11.327) 11.574 20.084 ( 3.197 -0.413 -14.559) 14.912 21.789 ( 6.148 7.295 11.246) 14.748 21.985 ( 0.539 2.602 -5.583) 6.183 22.504 ( -1.829 -0.848 -0.669) 2.124 22.533 ( -3.006 -2.764 -2.382) 4.728 23.078 ( -1.170 -2.937 6.053) 6.829 23.211 ( 0.458 -5.347 -5.351) 7.579 ======================= Grid point 125 (29/36) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -2.500 -0.886 13.026) 13.293 0.951 ( 7.165 5.735 3.684) 9.890 1.221 ( 3.774 2.926 8.950) 10.144 1.548 ( -0.533 -2.792 -13.545) 13.840 1.775 ( -1.751 5.268 0.244) 5.556 1.850 ( -0.746 5.862 -5.031) 7.761 1.971 ( 1.804 -0.429 0.055) 1.855 1.990 ( -1.227 2.876 -2.235) 3.844 2.068 ( 1.197 3.917 0.944) 4.204 2.105 ( 1.794 4.919 -1.929) 5.580 2.154 ( 0.835 -5.902 2.565) 6.489 2.228 ( 0.431 -5.439 -3.701) 6.593 2.308 ( 0.129 -6.260 2.029) 6.582 2.345 ( -1.796 -6.585 -1.091) 6.913 2.573 ( 0.955 0.364 4.379) 4.496 2.648 ( 5.736 -2.644 -1.508) 6.494 2.725 ( -2.937 2.854 2.252) 4.673 2.822 ( -3.104 2.203 -3.178) 4.959 2.882 ( 5.671 -3.110 5.086) 8.228 2.995 ( 5.338 -7.177 -4.639) 10.076 3.297 ( 3.549 -1.067 12.129) 12.682 3.446 ( -6.287 4.785 4.633) 9.159 3.569 ( 1.700 5.781 -4.547) 7.548 3.586 ( -6.709 4.726 -2.719) 8.646 3.742 ( 5.904 0.344 3.901) 7.085 3.852 ( 4.646 -0.498 -2.723) 5.408 3.886 ( -2.962 2.536 0.776) 3.976 4.077 ( -9.347 3.275 -8.599) 13.116 4.126 ( 0.658 1.506 1.001) 1.924 4.238 ( -6.613 -0.196 -5.951) 8.899 4.639 ( -6.660 -4.099 1.725) 8.008 4.714 ( -13.022 -5.250 -3.481) 14.465 4.815 ( -0.878 -1.568 7.078) 7.303 4.951 ( -0.074 1.346 -4.799) 4.985 5.171 ( -1.085 1.449 3.592) 4.022 5.279 ( -1.321 2.061 -5.607) 6.118 5.494 ( -1.034 -0.173 3.696) 3.842 5.557 ( 0.293 -0.564 0.259) 0.686 5.703 ( 1.778 5.210 3.980) 6.793 5.804 ( 1.788 2.676 -4.195) 5.287 5.827 ( 1.387 -0.394 9.081) 9.194 6.024 ( 1.766 -5.199 -6.894) 8.813 6.338 ( -6.066 -0.209 5.816) 8.406 6.487 ( -2.528 1.557 -7.197) 7.785 6.593 ( -1.446 -0.845 4.792) 5.076 6.629 ( 3.924 0.937 1.786) 4.412 6.693 ( 5.583 3.036 -1.857) 6.621 6.738 ( 0.799 -2.331 -4.270) 4.930 8.028 ( -1.320 1.301 0.469) 1.912 8.046 ( -1.500 1.684 -1.091) 2.505 8.549 ( -0.451 3.971 5.945) 7.163 8.675 ( -0.928 3.601 -3.579) 5.161 8.901 ( -2.344 -0.711 4.262) 4.916 8.940 ( 1.438 0.842 7.332) 7.519 8.985 ( -0.747 1.684 -1.144) 2.168 9.076 ( 0.458 0.099 5.009) 5.030 9.226 ( 0.108 -0.248 -10.188) 10.192 9.351 ( 1.137 -2.362 -11.997) 12.280 9.645 ( -1.755 -3.526 3.877) 5.527 9.673 ( -0.946 -3.544 0.621) 3.721 9.911 ( -0.519 1.438 4.746) 4.986 9.993 ( 1.648 2.658 -2.402) 3.943 10.185 ( -5.160 4.217 0.710) 6.701 10.207 ( -4.061 3.371 -1.108) 5.393 11.680 ( 8.748 -15.375 0.342) 17.693 11.688 ( 8.826 -15.254 -0.372) 17.628 12.353 ( -4.368 4.427 0.328) 6.228 12.366 ( -4.702 4.368 -0.747) 6.462 12.733 ( 0.049 -0.200 0.561) 0.598 12.742 ( -0.883 1.171 -0.217) 1.482 13.043 ( -2.954 2.813 2.142) 4.607 13.101 ( -4.399 1.773 -2.808) 5.512 13.465 ( -10.571 0.279 4.093) 11.340 13.573 ( -8.320 -0.256 -5.457) 9.953 13.913 ( 7.504 -3.083 5.741) 9.938 14.012 ( 10.250 -1.480 -3.157) 10.827 14.519 ( 8.267 1.578 2.450) 8.766 14.580 ( 7.538 1.102 -2.667) 8.072 19.212 ( -2.242 2.393 1.828) 3.754 19.263 ( -2.155 2.688 -2.704) 4.380 19.375 ( -2.465 2.305 2.186) 4.021 19.416 ( -2.692 1.592 -1.609) 3.517 19.779 ( -0.421 -2.815 11.560) 11.906 20.083 ( -1.253 -3.023 -14.727) 15.087 21.809 ( -8.915 -0.473 10.715) 13.946 21.979 ( -2.129 0.610 -3.961) 4.538 22.506 ( 0.934 0.456 -1.973) 2.230 22.520 ( 3.924 1.145 -2.748) 4.926 23.073 ( 2.997 -0.961 6.934) 7.615 23.218 ( 4.722 -2.384 -5.645) 7.736 ======================= Grid point 126 (30/36) ======================= q-point: (-0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 2.946 2.558 19.138) 19.532 1.207 ( 11.282 5.543 -10.098) 16.124 1.323 ( 3.939 1.501 5.051) 6.579 1.449 ( -6.270 -4.760 -6.190) 10.014 1.719 ( -11.533 -2.671 3.315) 12.293 1.838 ( -6.338 -7.218 0.020) 9.606 1.875 ( -10.992 3.340 -5.330) 12.665 1.919 ( 0.489 1.800 -4.986) 5.323 2.107 ( 2.470 -0.832 4.125) 4.879 2.172 ( 2.692 4.722 -1.186) 5.563 2.260 ( 1.461 -4.281 3.967) 6.016 2.281 ( 7.333 2.732 1.141) 7.908 2.308 ( 1.243 3.472 -1.303) 3.911 2.326 ( 11.041 2.523 -1.309) 11.401 2.512 ( -1.823 -0.433 8.119) 8.332 2.719 ( 1.246 1.617 -8.517) 8.759 2.791 ( 7.309 1.186 2.175) 7.717 2.863 ( 4.944 1.931 -3.560) 6.391 2.972 ( 6.094 -0.752 2.822) 6.758 3.036 ( 5.150 -4.310 -2.360) 7.118 3.334 ( -3.166 0.947 7.657) 8.339 3.423 ( 2.849 1.234 3.583) 4.741 3.542 ( -1.691 4.648 1.678) 5.223 3.618 ( -0.034 -1.079 0.140) 1.089 3.749 ( -3.002 -5.012 0.274) 5.849 3.825 ( -5.241 -1.121 1.550) 5.580 3.890 ( -3.444 -0.869 -9.667) 10.299 3.927 ( -7.841 -0.518 -4.319) 8.967 4.002 ( -14.757 -2.828 -0.071) 15.025 4.095 ( -11.553 -4.434 -7.516) 14.478 4.454 ( -1.068 7.424 9.475) 12.084 4.619 ( -0.438 6.792 -4.768) 8.310 4.721 ( -5.474 -6.572 7.780) 11.562 4.870 ( -8.615 -3.926 -5.482) 10.940 5.130 ( -3.171 -1.494 4.192) 5.464 5.232 ( -3.395 -2.297 -4.225) 5.887 5.477 ( 0.262 -2.637 5.103) 5.750 5.578 ( 0.520 2.685 -4.248) 5.052 5.798 ( -1.191 -2.347 3.895) 4.701 5.825 ( 3.102 4.091 4.175) 6.617 5.908 ( 4.325 1.489 -2.891) 5.412 6.000 ( -0.704 -0.489 -4.112) 4.200 6.190 ( -8.154 -1.795 5.092) 9.779 6.348 ( -11.413 -1.288 -5.557) 12.759 6.623 ( 2.303 0.342 0.689) 2.428 6.717 ( -0.087 -0.419 -4.428) 4.449 6.801 ( 11.463 2.800 2.421) 12.046 6.846 ( 8.913 3.443 -0.714) 9.581 8.015 ( -1.408 0.744 0.508) 1.671 8.030 ( -1.670 0.596 -0.725) 1.915 8.594 ( 1.202 3.474 6.453) 7.426 8.702 ( 1.087 1.843 1.517) 2.622 8.862 ( -1.743 -0.050 0.589) 1.840 8.947 ( -1.023 -0.369 7.954) 8.028 8.986 ( -0.079 0.653 -3.562) 3.622 9.088 ( 0.241 0.470 2.416) 2.473 9.222 ( -1.155 0.461 -7.188) 7.295 9.343 ( 0.731 -1.678 -11.077) 11.227 9.572 ( -3.329 -2.841 3.255) 5.454 9.612 ( -2.460 -2.884 -1.377) 4.033 9.927 ( 0.916 1.162 8.095) 8.229 10.030 ( -1.782 -0.782 -1.179) 2.275 10.078 ( -9.746 0.911 0.329) 9.794 10.122 ( -4.451 0.874 -3.470) 5.711 11.712 ( 8.565 -9.958 0.464) 13.143 11.724 ( 8.947 -10.164 -0.504) 13.550 12.278 ( -8.119 2.606 0.118) 8.528 12.283 ( -8.736 2.686 -0.343) 9.146 12.733 ( 0.235 -0.175 0.432) 0.522 12.738 ( -0.338 0.517 -0.065) 0.621 12.978 ( -6.823 0.540 1.493) 7.006 13.024 ( -5.249 -0.463 -2.430) 5.803 13.188 ( -18.567 -3.553 5.308) 19.635 13.330 ( -17.250 -3.652 -7.341) 19.099 14.104 ( 16.195 1.743 10.093) 19.162 14.298 ( 22.000 4.306 -6.839) 23.438 14.757 ( 14.922 4.155 1.524) 15.565 14.792 ( 13.543 3.712 -1.516) 14.124 19.187 ( -2.973 1.089 1.919) 3.702 19.240 ( -3.043 1.296 -2.738) 4.294 19.341 ( -3.254 1.020 1.797) 3.854 19.374 ( -3.128 0.792 -1.193) 3.440 19.716 ( -3.982 -3.012 10.061) 11.232 19.985 ( -6.690 -3.807 -13.294) 15.362 21.559 ( -17.087 -4.621 15.899) 23.793 21.894 ( -7.708 -1.838 -13.114) 15.322 22.535 ( 2.216 1.682 4.466) 5.262 22.658 ( 8.780 2.578 -6.310) 11.115 23.152 ( 6.318 0.749 7.806) 10.070 23.307 ( 7.006 -0.169 -5.814) 9.106 ======================= Grid point 127 (31/36) ======================= q-point: (-0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -1.204 3.758 11.829) 12.470 1.119 ( -15.666 -2.275 -8.159) 17.809 1.305 ( -8.882 -9.712 0.817) 13.187 1.322 ( -7.946 -12.610 0.044) 14.905 1.568 ( -0.686 7.892 2.302) 8.249 1.651 ( -7.011 -1.197 -4.114) 8.217 1.776 ( -7.197 4.427 4.939) 9.787 1.910 ( -4.397 0.824 -4.865) 6.609 2.111 ( -1.428 -2.850 2.994) 4.373 2.185 ( -0.656 -7.009 -1.127) 7.129 2.266 ( -3.790 6.217 6.478) 9.746 2.366 ( -2.230 3.545 -3.712) 5.597 2.379 ( 3.156 0.452 6.564) 7.298 2.526 ( 7.751 2.950 -2.622) 8.698 2.589 ( 5.626 2.202 5.426) 8.120 2.775 ( 3.446 2.854 -9.544) 10.541 2.888 ( -4.844 -1.041 2.502) 5.551 2.924 ( 6.070 1.707 0.139) 6.307 3.045 ( 4.570 -3.365 -2.608) 6.246 3.057 ( 2.533 -3.389 -4.696) 6.320 3.301 ( -2.639 1.265 7.929) 8.452 3.471 ( -1.871 -1.043 -6.659) 6.995 3.541 ( -0.159 0.121 2.149) 2.158 3.553 ( 0.647 3.558 0.793) 3.702 3.624 ( 2.803 -3.710 8.433) 9.630 3.751 ( -1.823 0.209 -1.473) 2.353 3.797 ( -3.021 -5.255 -4.136) 7.338 3.804 ( -9.736 -1.794 -7.848) 12.633 3.871 ( -0.142 1.668 0.735) 1.829 3.962 ( 3.215 2.368 -7.415) 8.421 4.451 ( -14.095 -1.144 7.701) 16.102 4.601 ( -11.118 -3.764 -4.273) 12.491 4.722 ( 8.164 3.681 5.716) 10.625 4.768 ( 8.565 4.130 2.835) 9.922 5.068 ( -2.290 -1.615 3.522) 4.501 5.151 ( -2.153 -4.196 -3.271) 5.739 5.453 ( -2.853 1.757 6.341) 7.171 5.564 ( -8.220 3.233 -5.138) 10.218 5.710 ( -3.741 -4.456 5.474) 7.989 5.855 ( -4.139 -3.377 -4.156) 6.768 5.898 ( -1.299 2.853 7.860) 8.462 5.960 ( -5.487 -1.608 -0.158) 5.720 6.078 ( -9.206 -2.805 -3.910) 10.387 6.210 ( 0.846 2.169 -11.481) 11.714 6.648 ( 0.590 -0.315 -1.639) 1.771 6.691 ( -2.258 -0.141 -3.398) 4.082 7.030 ( 10.236 2.349 2.463) 10.787 7.049 ( 12.488 2.823 0.320) 12.807 8.002 ( -0.540 0.311 0.583) 0.853 8.019 ( 0.811 0.331 -0.747) 1.151 8.643 ( 1.913 1.149 6.612) 6.978 8.758 ( 4.285 1.051 7.704) 8.878 8.844 ( -0.460 0.191 -2.619) 2.666 8.900 ( -3.609 -0.770 8.147) 8.943 9.009 ( 2.306 -0.020 -5.222) 5.708 9.072 ( -2.480 -0.381 -3.508) 4.312 9.198 ( -1.776 0.577 0.015) 1.867 9.354 ( 1.976 -0.923 -10.096) 10.329 9.477 ( -6.396 -0.592 2.787) 7.002 9.529 ( -6.205 -0.876 -2.998) 6.947 9.891 ( -7.327 -3.957 0.925) 8.378 9.909 ( -6.598 -1.034 -0.116) 6.680 9.976 ( 1.588 0.731 9.661) 9.818 10.156 ( 3.733 1.062 -6.179) 7.296 11.696 ( -5.810 -4.293 1.393) 7.357 11.730 ( -2.586 -3.723 -1.480) 4.769 12.163 ( -5.416 0.104 0.505) 5.441 12.176 ( -4.598 0.680 -0.528) 4.678 12.737 ( 0.369 -0.108 0.355) 0.523 12.741 ( 0.162 0.172 -0.057) 0.243 12.783 ( -19.462 -2.699 3.388) 19.938 12.861 ( -9.646 -1.399 -1.002) 9.799 12.955 ( -7.810 -0.508 -1.856) 8.044 12.995 ( -15.441 -3.412 -5.851) 16.861 14.466 ( 24.275 3.964 18.029) 30.496 14.809 ( 33.770 5.984 -12.118) 36.373 15.041 ( 14.668 2.815 0.957) 14.966 15.059 ( 14.799 2.764 -0.415) 15.061 19.136 ( -3.525 -0.069 1.870) 3.991 19.188 ( -3.548 -0.188 -2.802) 4.525 19.301 ( -2.096 0.338 2.267) 3.106 19.342 ( -1.780 0.935 -1.452) 2.480 19.592 ( -7.892 -2.125 7.449) 11.059 19.797 ( -11.823 -3.007 -10.485) 16.086 21.163 ( -25.837 -5.267 21.479) 34.009 21.690 ( -14.794 -3.018 -25.053) 29.251 22.617 ( 5.997 1.566 10.989) 12.616 22.835 ( 9.765 2.194 -9.466) 13.776 23.279 ( 7.524 1.118 7.939) 10.995 23.427 ( 6.858 0.561 -5.368) 8.727 ======================= Grid point 132 (32/36) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 8.250 -4.350 16.359) 18.831 1.264 ( -4.854 2.361 2.521) 5.958 1.325 ( 5.450 -1.913 -11.941) 13.264 1.378 ( 0.071 5.315 -5.515) 7.660 1.641 ( 3.838 3.082 6.453) 8.116 1.773 ( 4.514 6.519 -4.567) 9.150 1.903 ( -7.833 2.781 4.136) 9.284 1.936 ( 3.031 6.544 -0.949) 7.273 2.058 ( -0.618 -1.615 -1.011) 2.003 2.101 ( -7.220 2.817 -1.645) 7.923 2.311 ( 0.603 -4.722 1.706) 5.057 2.317 ( -1.286 -5.579 0.874) 5.792 2.412 ( 2.353 -7.874 -0.528) 8.235 2.423 ( 0.378 -8.687 -0.948) 8.746 2.551 ( 2.852 -2.603 9.736) 10.474 2.763 ( -4.519 -5.689 -1.083) 7.346 2.771 ( -0.126 -1.720 -4.922) 5.215 2.814 ( -11.042 -5.829 -5.133) 13.500 2.965 ( 0.749 -1.563 0.174) 1.742 2.980 ( -2.738 -1.781 -0.234) 3.274 3.345 ( -1.216 -3.458 5.276) 6.425 3.437 ( -2.911 -0.839 -2.379) 3.852 3.543 ( 1.274 4.059 8.595) 9.590 3.607 ( -1.852 3.022 4.327) 5.593 3.676 ( 5.550 6.886 -0.445) 8.856 3.834 ( 3.311 3.374 -4.789) 6.729 3.882 ( 0.918 6.189 -6.117) 8.750 3.947 ( 6.858 4.413 -5.062) 9.598 3.983 ( 9.110 13.240 -0.495) 16.079 4.045 ( 7.133 9.997 -5.928) 13.637 4.523 ( -8.841 -0.915 5.801) 10.614 4.615 ( -5.056 4.746 -2.207) 7.277 4.679 ( 7.490 0.060 10.999) 13.307 4.888 ( 8.635 6.152 -6.890) 12.645 5.104 ( 1.588 4.024 1.224) 4.495 5.158 ( -0.933 5.530 -1.995) 5.952 5.502 ( 4.507 -3.607 9.955) 11.508 5.682 ( 4.652 -0.966 -5.499) 7.267 5.746 ( -1.081 4.051 1.065) 4.326 5.806 ( -3.246 -2.654 -5.578) 6.978 5.934 ( 0.776 -1.025 3.372) 3.609 6.050 ( 0.675 -3.025 -3.569) 4.727 6.126 ( 0.771 9.807 7.596) 12.429 6.331 ( 5.127 10.163 -5.879) 12.811 6.623 ( -0.991 -1.653 0.225) 1.940 6.720 ( 0.896 -0.105 -4.999) 5.080 6.838 ( -5.824 -11.317 2.847) 13.042 6.887 ( -4.373 -8.284 -0.676) 9.392 8.030 ( 1.404 1.895 0.246) 2.372 8.036 ( 1.012 1.624 -0.229) 1.927 8.622 ( -1.285 0.198 6.475) 6.604 8.724 ( 0.108 -1.000 4.130) 4.250 8.859 ( 0.285 1.584 -0.914) 1.851 8.940 ( 0.713 1.500 8.529) 8.690 8.993 ( 0.189 0.348 -4.728) 4.745 9.089 ( -0.323 0.434 1.517) 1.611 9.230 ( 0.660 1.416 -7.432) 7.595 9.310 ( -1.953 -1.393 -10.329) 10.604 9.565 ( 3.624 1.613 3.663) 5.399 9.615 ( 4.073 0.421 -1.658) 4.418 9.927 ( -1.264 0.978 7.077) 7.255 9.991 ( 1.186 6.420 0.952) 6.598 10.044 ( 1.491 9.886 0.260) 10.001 10.127 ( 0.218 2.202 -4.604) 5.108 11.650 ( -1.324 -10.547 0.408) 10.638 11.661 ( -1.377 -11.560 -0.494) 11.652 12.275 ( 2.144 8.920 0.406) 9.184 12.287 ( 2.482 8.828 -0.569) 9.188 12.730 ( -0.179 -0.207 1.101) 1.134 12.745 ( 0.370 0.482 -0.300) 0.678 12.988 ( 3.981 7.156 1.118) 8.264 13.024 ( 3.753 5.663 -2.027) 7.090 13.152 ( 9.547 17.153 4.677) 20.181 13.289 ( 9.082 16.577 -7.768) 20.436 14.119 ( -9.731 -16.864 11.612) 22.670 14.340 ( -12.738 -22.103 -7.758) 26.665 14.798 ( -7.871 -13.749 1.325) 15.898 14.829 ( -7.233 -12.561 -1.306) 14.554 19.207 ( 2.704 3.676 1.805) 4.907 19.255 ( 1.930 3.676 -2.335) 4.764 19.349 ( 1.536 3.400 2.034) 4.249 19.390 ( 1.901 2.516 -1.533) 3.507 19.687 ( 2.532 3.480 9.455) 10.389 19.943 ( 3.599 6.208 -12.760) 14.639 21.503 ( 8.774 16.638 16.759) 25.193 21.872 ( 4.490 8.255 -15.426) 18.062 22.558 ( -0.825 -2.014 5.993) 6.376 22.689 ( -4.420 -8.450 -5.805) 11.164 23.161 ( -3.258 -6.179 6.466) 9.519 23.296 ( -4.761 -7.303 -5.291) 10.198 ======================= Grid point 133 (33/36) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 1.258 -6.328 13.456) 14.922 1.135 ( -9.575 -3.421 3.330) 10.699 1.208 ( -3.798 -8.604 1.648) 9.548 1.479 ( 3.653 -0.244 -11.363) 11.938 1.714 ( 2.599 0.298 4.307) 5.039 1.821 ( -0.332 5.443 4.540) 7.096 1.890 ( 0.637 1.209 -4.905) 5.092 1.982 ( -4.465 6.288 -5.168) 9.283 2.044 ( -0.247 -0.793 0.584) 1.016 2.071 ( 1.018 2.896 -1.643) 3.482 2.242 ( -1.389 -3.338 1.348) 3.859 2.272 ( -0.371 -2.774 -0.222) 2.807 2.336 ( -0.199 -7.880 1.065) 7.954 2.355 ( -0.539 -5.130 0.248) 5.164 2.515 ( -3.519 -2.814 0.483) 4.532 2.605 ( -6.330 -4.744 -6.289) 10.106 2.732 ( 3.531 -1.270 4.440) 5.813 2.818 ( 3.586 -0.323 -2.499) 4.383 2.918 ( -1.142 -1.931 3.472) 4.134 2.960 ( -0.625 -1.658 -1.125) 2.099 3.312 ( 1.742 -0.875 7.309) 7.565 3.406 ( -1.094 3.062 -0.597) 3.306 3.606 ( 0.341 1.683 2.985) 3.444 3.618 ( -1.627 8.937 1.799) 9.260 3.759 ( -1.113 3.089 -2.555) 4.160 3.833 ( -1.504 -3.904 -8.305) 9.299 3.933 ( 2.442 2.935 7.391) 8.319 4.139 ( 5.517 6.699 -10.607) 13.705 4.207 ( -2.391 6.048 1.836) 6.758 4.277 ( 4.885 6.430 -4.016) 9.018 4.489 ( 8.456 9.014 1.940) 12.510 4.561 ( -1.816 0.719 -3.920) 4.380 4.814 ( 5.085 2.160 11.218) 12.505 5.035 ( 2.757 3.618 -7.561) 8.824 5.179 ( 1.370 5.558 1.570) 5.936 5.249 ( 3.575 6.816 -2.843) 8.205 5.537 ( 2.794 -1.699 7.168) 7.879 5.669 ( -6.265 -1.644 -0.487) 6.495 5.737 ( 2.871 0.130 -0.621) 2.940 5.778 ( -1.216 -0.273 -0.340) 1.291 5.886 ( -4.022 -2.820 0.695) 4.961 5.964 ( -1.717 -6.568 -3.634) 7.700 6.283 ( 4.214 8.792 9.466) 13.589 6.489 ( 2.957 6.881 -7.179) 10.375 6.591 ( -0.662 -1.447 2.612) 3.059 6.657 ( -4.286 -6.288 2.032) 7.876 6.718 ( -0.287 -3.225 -2.807) 4.285 6.758 ( -3.252 -4.404 -3.606) 6.555 8.065 ( -0.138 2.541 0.191) 2.552 8.071 ( 0.717 2.351 -0.388) 2.488 8.610 ( -1.981 3.004 6.265) 7.225 8.733 ( -0.524 3.090 -1.440) 3.449 8.883 ( 0.778 1.509 4.240) 4.567 8.951 ( 0.000 -0.391 7.649) 7.659 9.011 ( -0.097 2.586 -2.013) 3.279 9.081 ( -0.925 0.734 2.657) 2.907 9.238 ( -1.036 -0.045 -11.633) 11.679 9.275 ( 1.308 -3.188 -10.442) 10.996 9.625 ( 3.418 -1.504 3.737) 5.283 9.654 ( 1.800 -2.752 1.472) 3.603 9.928 ( -0.035 1.566 3.954) 4.253 10.003 ( -1.806 0.110 -2.195) 2.845 10.190 ( 2.593 12.906 1.625) 13.263 10.234 ( 2.111 11.716 -1.982) 12.068 11.493 ( 0.479 -18.784 0.181) 18.791 11.498 ( 0.658 -19.274 -0.268) 19.287 12.384 ( 1.417 6.638 0.329) 6.795 12.397 ( 1.486 6.720 -0.834) 6.933 12.728 ( 0.139 -0.078 1.992) 1.999 12.763 ( 0.278 1.729 -0.986) 2.010 13.101 ( 0.565 6.547 1.076) 6.659 13.136 ( 3.294 7.656 -1.937) 8.556 13.456 ( 7.712 13.497 3.020) 15.835 13.547 ( 5.874 8.221 -5.420) 11.466 13.863 ( -3.885 -10.168 7.388) 13.156 13.989 ( -7.667 -15.136 -4.057) 17.445 14.549 ( -7.082 -10.485 2.087) 12.823 14.601 ( -6.471 -9.930 -2.325) 12.078 19.277 ( 0.277 4.408 1.281) 4.598 19.307 ( 0.161 3.766 -1.154) 3.942 19.409 ( 0.651 4.663 1.556) 4.959 19.447 ( 1.197 3.436 -1.597) 3.974 19.735 ( 1.906 -1.049 10.904) 11.119 20.026 ( 2.762 0.427 -14.234) 14.506 21.772 ( 7.010 12.363 11.695) 18.405 21.996 ( 2.583 4.986 -7.716) 9.543 22.527 ( -5.031 -8.030 0.760) 9.507 22.547 ( -0.306 0.538 -0.809) 1.018 23.071 ( -1.737 -3.905 3.094) 5.277 23.154 ( -2.601 -7.928 -3.925) 9.221 ======================= Grid point 134 (34/36) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -5.473 -4.749 7.310) 10.293 0.988 ( -4.727 2.861 1.553) 5.739 1.198 ( 2.008 2.407 11.512) 11.931 1.488 ( 2.644 -5.772 -6.429) 9.036 1.778 ( 3.538 0.146 1.044) 3.692 1.873 ( 4.170 -0.988 2.667) 5.048 1.916 ( 1.917 1.512 -6.800) 7.225 1.967 ( 0.519 0.129 -4.121) 4.156 2.067 ( 2.063 0.775 2.902) 3.644 2.124 ( 1.201 3.965 -1.388) 4.369 2.196 ( -4.239 0.084 -0.053) 4.240 2.218 ( -5.135 -3.999 -1.417) 6.661 2.263 ( -0.111 -2.590 1.803) 3.158 2.298 ( 0.007 -4.713 -1.337) 4.899 2.507 ( 4.524 0.203 -1.625) 4.811 2.545 ( 2.886 -2.334 -4.575) 5.892 2.756 ( 2.626 -4.609 2.736) 5.969 2.822 ( 2.504 -5.865 -1.295) 6.508 2.895 ( -5.631 2.981 2.996) 7.041 2.928 ( -3.207 4.551 2.046) 5.931 3.291 ( -3.568 0.978 10.913) 11.523 3.490 ( 2.812 2.557 -4.577) 5.949 3.630 ( 3.049 -0.493 2.659) 4.075 3.703 ( -0.550 8.174 0.216) 8.195 3.747 ( 1.263 0.217 -5.502) 5.650 3.765 ( -5.375 2.039 -5.118) 7.697 3.984 ( -2.628 5.068 10.039) 11.549 4.119 ( -1.751 0.214 5.503) 5.779 4.267 ( -2.312 6.261 -12.464) 14.138 4.302 ( -3.595 1.126 -8.393) 9.200 4.567 ( 5.024 -6.765 4.560) 9.582 4.713 ( 6.044 -2.931 -7.427) 10.014 4.860 ( -2.307 1.692 9.182) 9.618 5.034 ( -4.737 1.950 -6.268) 8.095 5.240 ( -2.154 6.180 4.734) 8.077 5.336 ( -1.501 5.197 -3.232) 6.302 5.550 ( -4.602 1.162 2.828) 5.525 5.580 ( -0.685 2.254 4.205) 4.820 5.742 ( -1.865 0.864 0.873) 2.233 5.783 ( 1.930 -0.476 0.346) 2.018 5.811 ( -0.240 -0.290 0.062) 0.381 5.913 ( 3.931 -7.402 -4.178) 9.364 6.398 ( 0.523 4.029 8.819) 9.710 6.517 ( -1.482 0.531 -3.043) 3.426 6.582 ( 1.098 -2.067 1.232) 2.645 6.607 ( 0.777 0.346 2.724) 2.854 6.688 ( -2.100 0.437 -6.399) 6.749 6.696 ( 1.270 -2.787 -3.466) 4.625 8.074 ( -1.578 2.328 0.547) 2.865 8.090 ( -1.112 1.997 -0.852) 2.440 8.612 ( -1.876 4.114 6.322) 7.773 8.750 ( -2.568 4.789 -4.388) 6.985 8.907 ( 1.035 -0.613 9.659) 9.733 8.938 ( -0.627 0.010 4.877) 4.917 9.030 ( -1.338 3.262 -0.565) 3.571 9.078 ( -0.649 1.178 1.288) 1.862 9.216 ( 0.201 -1.106 -11.184) 11.240 9.286 ( 2.937 -3.515 -11.149) 12.053 9.631 ( -0.545 -3.247 3.517) 4.817 9.642 ( 1.066 -2.622 2.188) 3.578 9.937 ( -0.995 1.091 2.865) 3.223 9.991 ( 0.719 0.559 -1.748) 1.971 10.316 ( -2.977 10.211 1.072) 10.690 10.343 ( -3.920 10.420 -1.221) 11.200 11.368 ( 7.988 -18.237 0.223) 19.911 11.375 ( 8.193 -18.347 -0.299) 20.095 12.434 ( -1.250 3.267 0.319) 3.513 12.449 ( -1.278 3.280 -1.017) 3.664 12.730 ( 0.031 -0.074 2.425) 2.426 12.776 ( -1.034 1.714 -1.550) 2.531 13.139 ( -3.514 6.227 2.853) 7.698 13.216 ( -3.941 6.783 -3.780) 8.707 13.600 ( -1.630 3.707 0.299) 4.060 13.610 ( 3.188 -5.022 -0.612) 5.980 13.813 ( 0.025 -0.270 2.409) 2.425 13.844 ( 3.663 -6.564 -0.516) 7.535 14.426 ( 1.800 -3.258 2.093) 4.271 14.482 ( 2.302 -4.182 -2.622) 5.446 19.291 ( -2.948 4.008 1.619) 5.232 19.331 ( -1.692 3.400 -1.928) 4.259 19.444 ( -1.861 3.975 1.635) 4.684 19.477 ( -1.576 2.633 -1.334) 3.346 19.739 ( 1.400 -3.157 11.758) 12.255 20.049 ( 1.470 -2.646 -14.922) 15.226 21.934 ( -1.841 7.177 7.251) 10.367 22.027 ( -2.485 1.622 -1.512) 3.331 22.421 ( 2.767 -5.421 4.021) 7.294 22.549 ( -1.483 2.169 -6.179) 6.714 23.026 ( 0.421 -2.218 3.015) 3.767 23.102 ( 4.077 -5.374 -3.489) 7.594 ======================= Grid point 136 (35/36) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 1.523 7.471 13.706) 15.684 1.089 ( 9.705 8.227 -3.283) 13.139 1.258 ( 3.890 -1.220 7.664) 8.681 1.473 ( -0.348 -3.448 -7.134) 7.932 1.780 ( -1.994 -6.342 -0.065) 6.649 1.888 ( -3.888 -2.138 -4.987) 6.675 1.965 ( 4.473 -6.784 5.458) 9.789 2.008 ( 0.766 3.205 -2.338) 4.041 2.025 ( -4.742 2.437 -1.559) 5.555 2.108 ( 1.234 -4.527 -5.125) 6.948 2.206 ( 2.537 3.677 2.696) 5.218 2.223 ( 4.676 5.564 1.039) 7.342 2.252 ( 1.016 0.807 1.849) 2.258 2.302 ( 3.269 2.044 -1.958) 4.324 2.572 ( 0.577 -2.363 3.625) 4.365 2.631 ( 7.309 2.104 -1.245) 7.707 2.733 ( 2.227 -2.673 -1.029) 3.628 2.792 ( -1.772 -3.031 -4.697) 5.864 2.889 ( 3.399 2.270 3.603) 5.449 2.938 ( 1.367 1.686 -0.131) 2.174 3.285 ( 2.303 0.163 10.445) 10.697 3.472 ( -2.921 -1.535 -4.748) 5.782 3.630 ( -3.356 -1.971 3.290) 5.096 3.669 ( -5.253 2.089 0.489) 5.674 3.742 ( -1.127 1.954 -0.455) 2.301 3.828 ( 4.058 -0.483 -6.942) 8.055 3.929 ( -4.703 0.650 6.213) 7.819 4.128 ( -12.286 0.794 -8.472) 14.945 4.183 ( -0.814 4.890 -0.372) 4.972 4.255 ( -10.275 1.193 -4.575) 11.311 4.536 ( -3.879 -5.754 3.564) 7.801 4.628 ( -0.626 -4.054 -2.803) 4.969 4.779 ( -6.998 -0.687 8.856) 11.308 4.990 ( -5.135 2.952 -9.075) 10.837 5.198 ( -5.970 0.486 4.448) 7.461 5.282 ( -6.009 -1.857 -2.099) 6.630 5.482 ( -2.329 0.584 6.076) 6.533 5.615 ( -0.300 6.241 -5.200) 8.129 5.771 ( 3.521 -1.437 2.245) 4.416 5.793 ( 0.262 -0.939 1.073) 1.450 5.874 ( 4.073 2.614 0.329) 4.851 5.952 ( 5.620 -0.713 -3.121) 6.467 6.317 ( -8.813 -2.000 8.541) 12.435 6.502 ( -7.022 -0.191 -6.295) 9.432 6.588 ( 1.745 0.171 2.957) 3.438 6.649 ( 7.805 0.997 2.633) 8.297 6.705 ( 2.041 -0.489 -4.213) 4.707 6.745 ( 5.633 1.953 -3.445) 6.885 8.059 ( -2.311 1.522 0.535) 2.819 8.073 ( -2.381 0.717 -0.654) 2.571 8.622 ( -0.953 2.436 6.382) 6.897 8.733 ( -2.667 1.641 0.241) 3.141 8.892 ( -1.698 -0.168 1.514) 2.281 8.947 ( 0.705 -0.065 8.361) 8.391 9.015 ( -2.440 0.955 -2.814) 3.845 9.086 ( 0.361 0.689 1.697) 1.867 9.230 ( 0.943 0.735 -9.018) 9.097 9.295 ( 2.185 -3.147 -10.740) 11.403 9.592 ( -1.425 -0.974 3.502) 3.904 9.624 ( -0.752 -0.631 0.112) 0.988 9.930 ( -0.436 0.481 5.739) 5.775 10.019 ( 1.591 0.077 -2.300) 2.798 10.247 ( -10.519 0.199 0.431) 10.529 10.268 ( -10.779 1.540 -1.355) 10.972 11.444 ( 14.221 -6.095 0.239) 15.474 11.450 ( 14.247 -6.469 -0.279) 15.649 12.401 ( -5.157 0.587 0.298) 5.199 12.413 ( -5.340 0.624 -0.815) 5.438 12.728 ( 0.018 -0.152 1.917) 1.923 12.762 ( -1.663 0.682 -0.985) 2.049 13.105 ( -5.430 2.693 0.707) 6.102 13.132 ( -8.927 1.053 -1.640) 9.137 13.463 ( -15.502 -0.472 3.118) 15.819 13.554 ( -9.866 -1.464 -5.250) 11.271 13.861 ( 10.839 -1.611 7.331) 13.184 13.987 ( 16.971 -0.806 -4.087) 17.475 14.548 ( 12.601 1.004 2.083) 12.811 14.600 ( 11.864 0.733 -2.345) 12.115 19.265 ( -3.977 2.494 1.901) 5.064 19.313 ( -3.442 1.665 -2.287) 4.455 19.416 ( -4.243 1.280 1.366) 4.638 19.444 ( -3.888 0.956 -1.050) 4.139 19.728 ( -0.193 -1.688 11.266) 11.394 20.026 ( -1.743 -2.127 -14.446) 14.705 21.790 ( -14.408 -1.394 11.253) 18.335 21.993 ( -4.916 0.605 -6.236) 7.964 22.516 ( 7.841 0.809 0.148) 7.884 22.547 ( 0.939 0.989 -2.018) 2.436 23.061 ( 4.641 0.048 4.518) 6.477 23.167 ( 7.913 -2.427 -4.557) 9.449 ======================= Grid point 144 (36/36) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -0.611 -5.773 9.170) 10.854 1.042 ( -0.229 -3.507 -6.753) 7.613 1.234 ( 0.561 5.635 12.981) 14.163 1.398 ( -2.765 -6.710 1.687) 7.451 1.760 ( -0.480 3.052 -1.429) 3.404 1.841 ( -2.637 -4.048 -0.689) 4.880 1.907 ( -1.153 1.978 -1.439) 2.704 1.947 ( -0.780 -4.528 0.521) 4.624 2.091 ( -0.430 2.581 -2.960) 3.951 2.109 ( 1.126 1.803 -2.889) 3.587 2.202 ( 0.048 -2.406 0.602) 2.481 2.225 ( 0.206 -3.102 -0.690) 3.184 2.266 ( 0.979 0.914 1.591) 2.080 2.282 ( 0.809 -0.206 0.062) 0.837 2.490 ( -1.959 -0.502 -3.408) 3.963 2.522 ( -2.868 -3.607 -5.989) 7.557 2.708 ( -0.419 -0.515 1.486) 1.627 2.745 ( -1.578 -3.864 -1.717) 4.513 2.960 ( 3.280 3.606 5.701) 7.501 2.986 ( 1.185 1.862 3.292) 3.963 3.342 ( 4.869 3.665 9.385) 11.190 3.503 ( -1.958 6.025 -2.388) 6.770 3.580 ( -0.414 -4.782 0.038) 4.800 3.685 ( -3.519 -2.984 -9.803) 10.834 3.793 ( 2.172 3.200 1.898) 4.308 3.836 ( 0.816 0.680 -1.541) 1.871 4.036 ( 4.018 9.261 8.115) 12.952 4.221 ( 4.366 -5.582 -3.301) 7.817 4.245 ( -6.880 -1.045 2.681) 7.458 4.315 ( 2.787 4.369 -4.837) 7.089 4.531 ( 1.049 -1.357 -4.219) 4.554 4.595 ( -2.119 1.131 -8.457) 8.791 4.883 ( 2.028 2.924 10.347) 10.942 5.071 ( 1.700 1.344 -6.601) 6.947 5.321 ( 3.124 7.016 4.470) 8.886 5.380 ( 2.120 4.000 -0.296) 4.536 5.562 ( 4.360 4.695 5.271) 8.297 5.681 ( -6.900 2.478 0.435) 7.345 5.698 ( 6.203 -4.002 -1.162) 7.473 5.776 ( -0.533 -1.103 -3.207) 3.433 5.813 ( -2.160 -3.629 -0.289) 4.233 5.822 ( -3.996 -5.948 0.324) 7.173 6.425 ( 1.938 5.412 9.866) 11.419 6.535 ( 0.358 -1.543 -1.391) 2.108 6.555 ( -2.525 -3.404 1.274) 4.426 6.606 ( 1.010 2.273 1.048) 2.699 6.660 ( -1.107 -2.610 -2.778) 3.969 6.709 ( -0.069 -0.629 -7.940) 7.965 8.103 ( 0.889 1.219 0.157) 1.517 8.108 ( 0.535 1.129 -0.286) 1.282 8.658 ( 0.659 1.457 6.838) 7.023 8.805 ( 2.064 3.553 -3.664) 5.505 8.903 ( -0.454 0.323 5.775) 5.802 8.926 ( -0.499 -1.818 8.655) 8.858 9.068 ( 1.000 2.422 0.412) 2.653 9.103 ( 1.096 1.398 -1.143) 2.113 9.214 ( 0.337 -2.640 -10.592) 10.921 9.224 ( -2.792 -1.130 -11.804) 12.182 9.603 ( 0.675 -0.216 3.468) 3.539 9.617 ( -0.481 -1.051 2.379) 2.645 9.951 ( 0.988 1.176 2.101) 2.603 9.988 ( -1.227 -1.327 -0.980) 2.056 10.433 ( 4.306 9.634 1.210) 10.622 10.464 ( 4.552 9.534 -1.421) 10.660 11.170 ( -5.723 -12.137 0.012) 13.419 11.171 ( -6.120 -12.018 -0.093) 13.487 12.461 ( 0.866 1.787 0.257) 2.003 12.476 ( 0.904 1.845 -1.129) 2.344 12.730 ( 0.077 0.126 3.361) 3.365 12.794 ( 0.665 1.122 -2.223) 2.577 13.230 ( 4.012 6.951 2.605) 8.438 13.301 ( 4.132 7.201 -3.528) 9.021 13.514 ( -3.656 -6.262 2.479) 7.663 13.592 ( -2.248 -3.595 -4.522) 6.199 13.803 ( -0.158 -0.251 3.131) 3.145 13.827 ( 1.229 2.042 0.805) 2.516 14.398 ( -2.293 -3.997 1.173) 4.755 14.437 ( -3.563 -6.270 -2.075) 7.504 19.344 ( 1.959 2.272 0.826) 3.112 19.362 ( 0.382 1.544 -0.647) 1.717 19.490 ( 1.489 2.952 0.499) 3.344 19.503 ( 1.088 1.900 -0.598) 2.269 19.701 ( -0.756 -1.669 11.970) 12.109 20.016 ( -0.433 -0.799 -15.068) 15.095 21.996 ( 4.452 9.959 4.895) 11.957 22.061 ( 1.772 1.251 -1.507) 2.641 22.355 ( -4.505 -8.026 9.182) 13.000 22.577 ( 0.952 1.554 -8.983) 9.166 23.013 ( 0.285 -2.249 0.511) 2.324 23.032 ( -3.663 -3.559 -1.121) 5.229 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/27000 10.0 80.030 80.030 26.775 0.000 -0.000 0.000 3/27000 20.0 13.123 13.123 6.336 0.000 -0.000 0.000 3/27000 30.0 6.126 6.126 3.121 0.000 -0.000 0.000 3/27000 40.0 3.934 3.934 2.040 0.000 -0.000 0.000 3/27000 50.0 2.912 2.912 1.532 0.000 -0.000 0.000 3/27000 60.0 2.327 2.327 1.244 0.000 -0.000 0.000 3/27000 70.0 1.949 1.949 1.058 0.000 -0.000 0.000 3/27000 80.0 1.684 1.684 0.927 0.000 -0.000 0.000 3/27000 90.0 1.488 1.488 0.829 0.000 -0.000 0.000 3/27000 100.0 1.337 1.337 0.752 0.000 -0.000 0.000 3/27000 110.0 1.217 1.217 0.691 0.000 -0.000 0.000 3/27000 120.0 1.120 1.120 0.640 0.000 -0.000 0.000 3/27000 130.0 1.039 1.039 0.597 0.000 -0.000 0.000 3/27000 140.0 0.971 0.971 0.560 0.000 -0.000 0.000 3/27000 150.0 0.913 0.913 0.529 0.000 -0.000 0.000 3/27000 160.0 0.863 0.863 0.502 0.000 -0.000 0.000 3/27000 170.0 0.819 0.819 0.478 0.000 -0.000 0.000 3/27000 180.0 0.780 0.780 0.456 0.000 -0.000 0.000 3/27000 190.0 0.745 0.745 0.437 0.000 -0.000 0.000 3/27000 200.0 0.714 0.714 0.420 0.000 -0.000 0.000 3/27000 210.0 0.686 0.686 0.405 0.000 -0.000 0.000 3/27000 220.0 0.660 0.660 0.391 0.000 -0.000 0.000 3/27000 230.0 0.636 0.636 0.378 0.000 -0.000 0.000 3/27000 240.0 0.614 0.614 0.366 0.000 -0.000 0.000 3/27000 250.0 0.594 0.594 0.355 0.000 -0.000 0.000 3/27000 260.0 0.575 0.575 0.344 0.000 -0.000 0.000 3/27000 270.0 0.557 0.557 0.335 0.000 -0.000 0.000 3/27000 280.0 0.540 0.540 0.325 0.000 -0.000 0.000 3/27000 290.0 0.525 0.525 0.317 0.000 -0.000 0.000 3/27000 300.0 0.510 0.510 0.309 0.000 -0.000 0.000 3/27000 310.0 0.496 0.496 0.301 0.000 -0.000 0.000 3/27000 320.0 0.483 0.483 0.294 0.000 -0.000 0.000 3/27000 330.0 0.471 0.471 0.287 0.000 -0.000 0.000 3/27000 340.0 0.459 0.459 0.280 0.000 -0.000 0.000 3/27000 350.0 0.447 0.447 0.274 0.000 -0.000 0.000 3/27000 360.0 0.437 0.437 0.268 0.000 -0.000 0.000 3/27000 370.0 0.427 0.427 0.262 0.000 -0.000 0.000 3/27000 380.0 0.417 0.417 0.256 0.000 -0.000 0.000 3/27000 390.0 0.407 0.407 0.251 0.000 -0.000 0.000 3/27000 400.0 0.399 0.399 0.246 0.000 -0.000 0.000 3/27000 410.0 0.390 0.390 0.241 0.000 -0.000 0.000 3/27000 420.0 0.382 0.382 0.236 0.000 -0.000 0.000 3/27000 430.0 0.374 0.374 0.232 0.000 -0.000 0.000 3/27000 440.0 0.366 0.366 0.227 0.000 -0.000 0.000 3/27000 450.0 0.359 0.359 0.223 0.000 -0.000 0.000 3/27000 460.0 0.352 0.352 0.219 0.000 -0.000 0.000 3/27000 470.0 0.345 0.345 0.215 0.000 -0.000 0.000 3/27000 480.0 0.339 0.339 0.211 0.000 -0.000 0.000 3/27000 490.0 0.333 0.333 0.207 0.000 -0.000 0.000 3/27000 500.0 0.327 0.327 0.204 0.000 -0.000 0.000 3/27000 510.0 0.321 0.321 0.200 0.000 -0.000 0.000 3/27000 520.0 0.315 0.315 0.197 0.000 -0.000 0.000 3/27000 530.0 0.310 0.310 0.194 0.000 -0.000 0.000 3/27000 540.0 0.304 0.304 0.191 0.000 -0.000 0.000 3/27000 550.0 0.299 0.299 0.188 0.000 -0.000 0.000 3/27000 560.0 0.294 0.294 0.185 0.000 -0.000 0.000 3/27000 570.0 0.290 0.290 0.182 0.000 -0.000 0.000 3/27000 580.0 0.285 0.285 0.179 0.000 -0.000 0.000 3/27000 590.0 0.280 0.280 0.176 0.000 -0.000 0.000 3/27000 600.0 0.276 0.276 0.174 0.000 -0.000 0.000 3/27000 610.0 0.272 0.272 0.171 0.000 -0.000 0.000 3/27000 620.0 0.268 0.268 0.169 0.000 -0.000 0.000 3/27000 630.0 0.264 0.264 0.166 0.000 -0.000 0.000 3/27000 640.0 0.260 0.260 0.164 0.000 -0.000 0.000 3/27000 650.0 0.256 0.256 0.161 0.000 -0.000 0.000 3/27000 660.0 0.253 0.253 0.159 0.000 -0.000 0.000 3/27000 670.0 0.249 0.249 0.157 0.000 -0.000 0.000 3/27000 680.0 0.246 0.246 0.155 0.000 -0.000 0.000 3/27000 690.0 0.242 0.242 0.153 0.000 -0.000 0.000 3/27000 700.0 0.239 0.239 0.151 0.000 -0.000 0.000 3/27000 710.0 0.236 0.236 0.149 0.000 -0.000 0.000 3/27000 720.0 0.233 0.233 0.147 0.000 -0.000 0.000 3/27000 730.0 0.230 0.230 0.145 0.000 -0.000 0.000 3/27000 740.0 0.227 0.227 0.143 0.000 -0.000 0.000 3/27000 750.0 0.224 0.224 0.142 0.000 -0.000 0.000 3/27000 760.0 0.221 0.221 0.140 0.000 -0.000 0.000 3/27000 770.0 0.218 0.218 0.138 0.000 -0.000 0.000 3/27000 780.0 0.216 0.216 0.137 0.000 -0.000 0.000 3/27000 790.0 0.213 0.213 0.135 0.000 -0.000 0.000 3/27000 800.0 0.210 0.210 0.133 0.000 -0.000 0.000 3/27000 810.0 0.208 0.208 0.132 0.000 -0.000 0.000 3/27000 820.0 0.205 0.205 0.130 0.000 -0.000 0.000 3/27000 830.0 0.203 0.203 0.129 0.000 -0.000 0.000 3/27000 840.0 0.201 0.201 0.127 0.000 -0.000 0.000 3/27000 850.0 0.198 0.198 0.126 0.000 -0.000 0.000 3/27000 860.0 0.196 0.196 0.125 0.000 -0.000 0.000 3/27000 870.0 0.194 0.194 0.123 0.000 -0.000 0.000 3/27000 880.0 0.192 0.192 0.122 0.000 -0.000 0.000 3/27000 890.0 0.190 0.190 0.121 0.000 -0.000 0.000 3/27000 900.0 0.188 0.188 0.119 0.000 -0.000 0.000 3/27000 910.0 0.186 0.186 0.118 0.000 -0.000 0.000 3/27000 920.0 0.184 0.184 0.117 0.000 -0.000 0.000 3/27000 930.0 0.182 0.182 0.116 0.000 -0.000 0.000 3/27000 940.0 0.180 0.180 0.115 0.000 -0.000 0.000 3/27000 950.0 0.178 0.178 0.113 0.000 -0.000 0.000 3/27000 960.0 0.176 0.176 0.112 0.000 -0.000 0.000 3/27000 970.0 0.175 0.175 0.111 0.000 -0.000 0.000 3/27000 980.0 0.173 0.173 0.110 0.000 -0.000 0.000 3/27000 990.0 0.171 0.171 0.109 0.000 -0.000 0.000 3/27000 1000.0 0.170 0.170 0.108 0.000 -0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m10103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:10:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|